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| SMILES: | OC1CC2CCC3C4CCC(C(CCC(=O)[O-])C)C4(C)C(=O)C=C3C2(CC1)C |
| InChI: | InChI=1/C24H36O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h13-19,25H,4-12H2,1-3H3,(H,27,28)/p-1/t14-,15-,16-,17+,18+,19-,23-,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=96.6003 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 387.54 g/mol | logS: -5.70905 | SlogP: 3.2715 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0829236 | Sterimol/B1: 2.95369 | Sterimol/B2: 3.93007 | Sterimol/B3: 4.38642 | |||
| Sterimol/B4: 6.81177 | Sterimol/L: 17.6392 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 620.488 | Positive charged surface: 423.957 | Negative charged surface: 196.531 | Volume: 396.375 | |||
| Hydrophobic surface: 411.45 | Hydrophilic surface: 209.038 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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