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| SMILES: | OC1C(C2=CCC3(C(CC=C4C5CC(CCC5(CCC34C)C(=O)[O-])(C)C)C2(CC1O) C)C)(CO)C |
| InChI: | InChI=1/C30H46O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,9,19-20,22-23,31-33H,8,10-17H2,1-6H3,(H,34,35)/p-1/t19-,20-,22+,23-,26-,27-,28+,29+,30-/m0/s1 |
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Potential Energy Epot(MMFF94)=159.118 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 485.685 g/mol | logS: -6.599 | SlogP: 3.7622 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.10591 | Sterimol/B1: 2.36805 | Sterimol/B2: 2.89393 | Sterimol/B3: 6.40049 | |||
| Sterimol/B4: 6.63868 | Sterimol/L: 17.5845 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 677.006 | Positive charged surface: 477.884 | Negative charged surface: 199.122 | Volume: 493.75 | |||
| Hydrophobic surface: 450.285 | Hydrophilic surface: 226.721 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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