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| SMILES: | O=C1C=C(C)C2(C(C1)C(CCC(CC(=O)[O-])C)(C)C(CC2)C)C |
| InChI: | InChI=1/C20H32O3/c1-13(10-18(22)23)6-8-19(4)14(2)7-9-20(5)15(3)11-16(21)12-17(19)20/h11,13-14,17H,6-10,12H2,1-5H3,(H,22,23)/p-1/t13-,14-,17-,19+,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=69.3643 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 319.465 g/mol | logS: -6.45071 | SlogP: 3.5205 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.219378 | Sterimol/B1: 2.0821 | Sterimol/B2: 3.68422 | Sterimol/B3: 4.68506 | |||
| Sterimol/B4: 8.81758 | Sterimol/L: 14.563 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 557.712 | Positive charged surface: 344.07 | Negative charged surface: 213.642 | Volume: 341.25 | |||
| Hydrophobic surface: 361.145 | Hydrophilic surface: 196.567 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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