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| SMILES: | OC1CC2C(C3CCC(C(C(=O)[O-])C)C13C)CCC1CC(O)CCC12C |
| InChI: | InChI=1/C22H36O4/c1-12(20(25)26)16-6-7-17-15-5-4-13-10-14(23)8-9-21(13,2)18(15)11-19(24)22(16,17)3/h12-19,23-24H,4-11H2,1-3H3,(H,25,26)/p-1/t12-,13+,14+,15-,16+,17+,18-,19-,21+,22-/m1/s1 |
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Potential Energy Epot(MMFF94)=104.755 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 363.518 g/mol | logS: -4.86696 | SlogP: 2.363 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.159415 | Sterimol/B1: 2.06932 | Sterimol/B2: 3.5365 | Sterimol/B3: 5.50615 | |||
| Sterimol/B4: 6.20969 | Sterimol/L: 15.499 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 553.259 | Positive charged surface: 388.67 | Negative charged surface: 164.589 | Volume: 367.875 | |||
| Hydrophobic surface: 380.983 | Hydrophilic surface: 172.276 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 10 | ||||||
| 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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