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| SMILES: | O(CC(O)=O)c1c2CC3C(Cc2ccc1)C(CCC(O)CCCCC)C(O)C3 |
| InChI: | InChI=1/C23H34O5/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27)/t16-,17-,18+,19-,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=80.6972 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 390.52 g/mol | logS: -4.61615 | SlogP: 3.58314 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0350941 | Sterimol/B1: 3.15116 | Sterimol/B2: 4.89548 | Sterimol/B3: 4.91199 | |||
| Sterimol/B4: 5.5205 | Sterimol/L: 23.2047 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 717.014 | Positive charged surface: 527.84 | Negative charged surface: 189.174 | Volume: 394.25 | |||
| Hydrophobic surface: 512.632 | Hydrophilic surface: 204.382 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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