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| SMILES: | OC1C(C2CCC3(C(CC=C4C5CC(CCC5(CCC34C)C(=O)[O-])(C)C)C2(CC1O)C )C)(C(=O)[O-])C |
| InChI: | InChI=1/C30H46O6/c1-25(2)11-13-30(24(35)36)14-12-27(4)17(18(30)15-25)7-8-20-26(3)16-19(31)22(32)29(6,23(33)34)21(26)9-10-28(20,27)5/h7,18-22,31-32H,8-16H2,1-6H3,(H,33,34)(H,35,36)/p-2/t18-,19-,20-,21+,22-,26+,27-,28-,29-,30-/m0/s1 |
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Potential Energy Epot(MMFF94)=162.095 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 500.676 g/mol | logS: -7.77367 | SlogP: 2.5997 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.122978 | Sterimol/B1: 2.48495 | Sterimol/B2: 3.91016 | Sterimol/B3: 5.43039 | |||
| Sterimol/B4: 7.11967 | Sterimol/L: 16.5328 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 664.514 | Positive charged surface: 426.535 | Negative charged surface: 237.978 | Volume: 492 | |||
| Hydrophobic surface: 409.366 | Hydrophilic surface: 255.148 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 10 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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