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| SMILES: | O=C1C(C2C(=CC1=O)C1(C(CC2)C2(CCC3(C(CC(CC3)(C(=O)[O-])C)C2(C C1)C)C)C)C)C |
| InChI: | InChI=1/C29H42O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h15,17-18,21-22H,7-14,16H2,1-6H3,(H,32,33)/p-1/t17-,18+,21-,22+,25-,26+,27-,28-,29+/m1/s1 |
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Potential Energy Epot(MMFF94)=199.717 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 453.643 g/mol | logS: -9.65735 | SlogP: 4.896 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.125676 | Sterimol/B1: 2.51629 | Sterimol/B2: 3.84622 | Sterimol/B3: 5.30305 | |||
| Sterimol/B4: 5.78508 | Sterimol/L: 17.7431 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 651.017 | Positive charged surface: 413.084 | Negative charged surface: 237.933 | Volume: 462.5 | |||
| Hydrophobic surface: 422.313 | Hydrophilic surface: 228.704 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | 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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