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| SMILES: | O=C(NNC(=O)CCC(CC)C(=O)[O-])Cc1ccc([N+](=O)[O-])cc1 |
| InChI: | InChI=1/C15H19N3O6/c1-2-11(15(21)22)5-8-13(19)16-17-14(20)9-10-3-6-12(7-4-10)18(23)24/h3-4,6-7,11H,2,5,8-9H2,1H3,(H,16,19)(H,17,20)(H,21,22)/p-1/t11-/m0/s1 |
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Potential Energy Epot(MMFF94)=65.1336 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 336.324 g/mol | logS: -3.60609 | SlogP: -0.15903 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0500741 | Sterimol/B1: 2.91695 | Sterimol/B2: 3.59189 | Sterimol/B3: 4.06062 | |||
| Sterimol/B4: 6.30065 | Sterimol/L: 18.233 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 597.195 | Positive charged surface: 310.65 | Negative charged surface: 286.545 | Volume: 299.625 | |||
| Hydrophobic surface: 316.228 | Hydrophilic surface: 280.967 | |||||
| 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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