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| SMILES: | O1c2cc(OCC3C=CCC(C(C)=C)C3(CCC(=O)[O-])C)ccc2C=CC1=O |
| InChI: | InChI=1/C23H26O5/c1-15(2)19-6-4-5-17(23(19,3)12-11-21(24)25)14-27-18-9-7-16-8-10-22(26)28-20(16)13-18/h4-5,7-10,13,17,19H,1,6,11-12,14H2,2-3H3,(H,24,25)/p-1/t17-,19+,23-/m1/s1 |
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Potential Energy Epot(MMFF94)=91.1588 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 381.448 g/mol | logS: -5.88288 | SlogP: 3.3024 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0890419 | Sterimol/B1: 2.99017 | Sterimol/B2: 4.10576 | Sterimol/B3: 4.90248 | |||
| Sterimol/B4: 7.34574 | Sterimol/L: 18.3694 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 639.649 | Positive charged surface: 351.294 | Negative charged surface: 288.355 | Volume: 378.75 | |||
| Hydrophobic surface: 418.467 | Hydrophilic surface: 221.182 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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