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| SMILES: | OC1CC23C=CC4(C5CCC(C(=O)C)C5(CC=C4C2(CC1)C)C)C(C(=O)[O-])C3C (=O)[O-] |
| InChI: | InChI=1/C25H32O6/c1-13(26)15-4-5-16-22(15,2)8-7-17-23(3)9-6-14(27)12-24(23)10-11-25(16,17)19(21(30)31)18(24)20(28)29/h7,10-11,14-16,18-19,27H,4-6,8-9,12H2,1-3H3,(H,28,29)(H,30,31)/p-2/t14-,15+,16+,18-,19+,22+,23+,24-,25-/m0/s1 |
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Potential Energy Epot(MMFF94)=148.312 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 426.509 g/mol | logS: -3.62039 | SlogP: 0.7775 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.139729 | Sterimol/B1: 2.70103 | Sterimol/B2: 3.35227 | Sterimol/B3: 4.82276 | |||
| Sterimol/B4: 7.40999 | Sterimol/L: 15.8675 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 581.871 | Positive charged surface: 349.169 | Negative charged surface: 232.702 | Volume: 404.25 | |||
| Hydrophobic surface: 348.976 | Hydrophilic surface: 232.895 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 4 | 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: 1 | ||||
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