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| SMILES: | OC1CC2CCC3C4CCC(CC(=O)[O-])C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C21H34O3/c1-20-9-7-15(22)11-13(20)3-5-16-17-6-4-14(12-19(23)24)21(17,2)10-8-18(16)20/h13-18,22H,3-12H2,1-2H3,(H,23,24)/p-1/t13-,14+,15-,16-,17+,18-,20-,21-/m1/s1 |
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Potential Energy Epot(MMFF94)=94.5317 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 333.492 g/mol | logS: -6.9502 | SlogP: 3.1462 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.122125 | Sterimol/B1: 2.08622 | Sterimol/B2: 3.44801 | Sterimol/B3: 5.19438 | |||
| Sterimol/B4: 6.12829 | Sterimol/L: 16.498 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 546.068 | Positive charged surface: 388.066 | Negative charged surface: 158.001 | Volume: 344.75 | |||
| Hydrophobic surface: 385.15 | Hydrophilic surface: 160.918 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| 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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