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| SMILES: | O1C(CC(Oc2ccccc2)=O)C(O)C(O)C1N1C=C(C)C(=O)NC1=O |
| InChI: | InChI=1/C17H18N2O7/c1-9-8-19(17(24)18-15(9)23)16-14(22)13(21)11(26-16)7-12(20)25-10-5-3-2-4-6-10/h2-6,8,11,13-14,16,21-22H,7H2,1H3,(H,18,23,24)/t11-,13+,14+,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=78.2192 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 362.338 g/mol | logS: -2.11356 | SlogP: -0.1156 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0967591 | Sterimol/B1: 2.5228 | Sterimol/B2: 2.85446 | Sterimol/B3: 4.90321 | |||
| Sterimol/B4: 8.97854 | Sterimol/L: 14.8651 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 586.179 | Positive charged surface: 355.251 | Negative charged surface: 230.927 | Volume: 311.375 | |||
| Hydrophobic surface: 364.94 | Hydrophilic surface: 221.239 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.