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| SMILES: | OC(C(NC(=O)CCc1c2c([nH]c1)cccc2)C(=O)[O-])C |
| InChI: | InChI=1/C15H18N2O4/c1-9(18)14(15(20)21)17-13(19)7-6-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,14,16,18H,6-7H2,1H3,(H,17,19)(H,20,21)/p-1/t9-,14+/m1/s1 |
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Potential Energy Epot(MMFF94)=31.3625 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 289.311 g/mol | logS: -2.14526 | SlogP: -0.28403 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0676236 | Sterimol/B1: 2.8151 | Sterimol/B2: 2.95957 | Sterimol/B3: 4.74224 | |||
| Sterimol/B4: 6.6332 | Sterimol/L: 15.0164 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 532.923 | Positive charged surface: 300.195 | Negative charged surface: 228.006 | Volume: 273.25 | |||
| Hydrophobic surface: 321.348 | Hydrophilic surface: 211.575 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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