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| SMILES: | O(CC(=O)[O-])c1c2CC3C(Cc2ccc1)C(CCC(O)C1CCCCC1)C(O)C3 |
| InChI: | InChI=1/C24H34O5/c25-21(15-5-2-1-3-6-15)10-9-18-19-11-16-7-4-8-23(29-14-24(27)28)20(16)12-17(19)13-22(18)26/h4,7-8,15,17-19,21-22,25-26H,1-3,5-6,9-14H2,(H,27,28)/p-1/t17-,18+,19-,21+,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=90.1406 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.523 g/mol | logS: -4.97633 | SlogP: 2.24844 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0446445 | Sterimol/B1: 2.54562 | Sterimol/B2: 2.60567 | Sterimol/B3: 5.21376 | |||
| Sterimol/B4: 7.86921 | Sterimol/L: 20.4955 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 698.875 | Positive charged surface: 489.725 | Negative charged surface: 209.15 | Volume: 402 | |||
| Hydrophobic surface: 528.4 | Hydrophilic surface: 170.475 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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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