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| SMILES: | OC1C2C3CCC(C(CCC(=O)[O-])C)C3(C)C(=O)CC2C2(C(C1)CC(O)CC2)C |
| InChI: | InChI=1/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18-,19-,22-,23+,24-/m1/s1 |
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Potential Energy Epot(MMFF94)=109.242 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 405.555 g/mol | logS: -4.44693 | SlogP: 2.3222 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0828323 | Sterimol/B1: 2.57675 | Sterimol/B2: 3.16125 | Sterimol/B3: 4.31742 | |||
| Sterimol/B4: 6.96899 | Sterimol/L: 18.6726 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 625.432 | Positive charged surface: 428.478 | Negative charged surface: 196.955 | Volume: 405.5 | |||
| Hydrophobic surface: 397.312 | Hydrophilic surface: 228.12 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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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