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| SMILES: | OC1CC2C(C3CCC(C(=O)[O-])C13C)CCC1CC(O)CCC12C |
| InChI: | InChI=1/C20H32O4/c1-19-8-7-12(21)9-11(19)3-4-13-14-5-6-15(18(23)24)20(14,2)17(22)10-16(13)19/h11-17,21-22H,3-10H2,1-2H3,(H,23,24)/p-1/t11-,12-,13-,14+,15+,16-,17-,19-,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=86.7018 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 335.464 g/mol | logS: -4.14997 | SlogP: 1.7269 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.132177 | Sterimol/B1: 2.07712 | Sterimol/B2: 4.14093 | Sterimol/B3: 5.13125 | |||
| Sterimol/B4: 5.6609 | Sterimol/L: 14.9386 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 520.394 | Positive charged surface: 364.941 | Negative charged surface: 155.452 | Volume: 332.625 | |||
| Hydrophobic surface: 351.993 | Hydrophilic surface: 168.401 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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: 1 | ||||
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