Table 2.

The properties of ligands

Ligand	Molecular Mass	Molecular Volume	Log D at pH7.4	Log D at pH5.0	Molecular Surface Area	Molecular Polar Surface Area	Molecular SASA	Molecular Polar SASA
S-(-)-Limomeme	136.1252005	114.9	3.50	3.50	159.03	0	333.501843	0
Terpinolene	136.1252005	113.53	3.64	3.64	162.69	0	336.626127	0
(+)-α-Pinene	136.1252005	115.24	2.87	2.87	151	0	303.035852	0
3-Canene	136.1252005	115.59	2.87	2.87	151.08	0	303.035852	0
(+)-β-Pinene	136.1252005	115.59	2.93	2.93	149.18	0	302.068025	0
Myrcene	136.1252005	116.96	3.69	3.69	172.59	0	349.873088	0
Camphene	136.1252005	111.81	2.93	2.93	147.95	0	302.068025	0
β-Caryophyllene	204.1878008	167.72	4.75	4.75	229.32	0	411.970758	0
(+)-α-Longipinene	204.1878008	171.15	4.12	4.12	220.78	0	381.504767	0
(-)-Isolongifolene	204.1878008	169.44	4.08	4.08	222.73	0	379.259056	0
(+)-Sativene	204.1878008	171.84	4.22	4.22	211.22	0	382.782651	0
(+)-Longifolene	204.1878008	170.47	4.18	4.18	217.73	0	380.53694	0
(-)-Caryophyllene oxide	220.1827154	182.81	4.87	4.87	269.42	20.23	421.190323	52.152873
Butylated hydroxytoluene	220.1827154	180.07	3.52	3.52	233.04	12.53	397.227075	22.68203
Camphor	152.1201151	122.1	2.08	2.08	165.56	17.07	305.688433	43.490521
2-Methoxy-4-vinylphenol.Kosher	150.0680796	102.21	2.12	2.12	159.3	29.46	330.318931	58.183583
(-)-Fenchone	152.1201151	118.67	2.50	2.50	165.91	17.07	305.688433	43.490521

Note: Molecular volume is the 3D volume for each molecule using the current 3D coordinates. Log D is the octanol-water partition coefficient calculated taking into account the ionization states of the molecule in different pH. Molecular surface area is the total surface area for each molecule using a 2D approximation. Molecular polar surface area is the polar surface area for each molecule using a 2D approximation. Molecular SASA is the total solvent accessible surface area for each molecule using a 3D method. Molecular polar SASA is the polar solvent accessible surface area for each molecule using a 3D method.