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| SMILES: | O1c2c(ccc(OCC(=O)NC(Cc3ccccc3)C(=O)[O-])c2C)C(=CC1=O)CCC |
| InChI: | InChI=1/C24H25NO6/c1-3-7-17-13-22(27)31-23-15(2)20(11-10-18(17)23)30-14-21(26)25-19(24(28)29)12-16-8-5-4-6-9-16/h4-6,8-11,13,19H,3,7,12,14H2,1-2H3,(H,25,26)(H,28,29)/p-1/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=99.968 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.457 g/mol | logS: -6.60092 | SlogP: 1.95369 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0506566 | Sterimol/B1: 3.55285 | Sterimol/B2: 3.87394 | Sterimol/B3: 4.08124 | |||
| Sterimol/B4: 8.3831 | Sterimol/L: 17.9787 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 720.985 | Positive charged surface: 429.265 | Negative charged surface: 291.719 | Volume: 404 | |||
| Hydrophobic surface: 524.138 | Hydrophilic surface: 196.847 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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