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| SMILES: | O(C(=O)C)C1CC2CCC3C4CCC(C(=O)[O-])C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C22H34O4/c1-13(23)26-15-8-10-21(2)14(12-15)4-5-16-17-6-7-19(20(24)25)22(17,3)11-9-18(16)21/h14-19H,4-12H2,1-3H3,(H,24,25)/p-1/t14-,15+,16-,17-,18-,19-,21-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=79.5798 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.502 g/mol | logS: -6.7396 | SlogP: 3.3269 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.196441 | Sterimol/B1: 2.08324 | Sterimol/B2: 3.84992 | Sterimol/B3: 4.79123 | |||
| Sterimol/B4: 7.34231 | Sterimol/L: 15.0496 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 584.301 | Positive charged surface: 400.965 | Negative charged surface: 183.336 | Volume: 368.125 | |||
| Hydrophobic surface: 447.084 | Hydrophilic surface: 137.217 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | 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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