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| SMILES: | Oc1cc([N+](=O)[O-])ccc1NC(=O)CCC(C(C)C)C(=O)[O-] |
| InChI: | InChI=1/C14H18N2O6/c1-8(2)10(14(19)20)4-6-13(18)15-11-5-3-9(16(21)22)7-12(11)17/h3,5,7-8,10,17H,4,6H2,1-2H3,(H,15,18)(H,19,20)/p-1/t10-/m0/s1 |
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Potential Energy Epot(MMFF94)=53.9702 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 309.298 g/mol | logS: -3.46936 | SlogP: 1.0412 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0225711 | Sterimol/B1: 2.64606 | Sterimol/B2: 3.90911 | Sterimol/B3: 4.24761 | |||
| Sterimol/B4: 4.27963 | Sterimol/L: 18.0092 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 539.157 | Positive charged surface: 277.039 | Negative charged surface: 262.119 | Volume: 278 | |||
| Hydrophobic surface: 270.534 | Hydrophilic surface: 268.623 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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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