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| SMILES: | OC1CC2=CCC3C4CCC(C(=O)[O-])C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C20H30O3/c1-19-9-7-13(21)11-12(19)3-4-14-15-5-6-17(18(22)23)20(15,2)10-8-16(14)19/h3,13-17,21H,4-11H2,1-2H3,(H,22,23)/p-1/t13-,14+,15-,16+,17+,19-,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=85.7352 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 317.449 g/mol | logS: -5.08584 | SlogP: 2.6762 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.16496 | Sterimol/B1: 2.34747 | Sterimol/B2: 2.44941 | Sterimol/B3: 5.87236 | |||
| Sterimol/B4: 5.91123 | Sterimol/L: 14.336 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 513.591 | Positive charged surface: 355.049 | Negative charged surface: 158.542 | Volume: 325.25 | |||
| Hydrophobic surface: 365.055 | Hydrophilic surface: 148.536 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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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