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| SMILES: | Oc1ccc(cc1)CC(Nc1nc(NC(C(C)C)C(=O)[O-])c([N+](=O)[O-])cc1)C( =O)[O-] |
| InChI: | InChI=1/C19H22N4O7/c1-10(2)16(19(27)28)22-17-14(23(29)30)7-8-15(21-17)20-13(18(25)26)9-11-3-5-12(24)6-4-11/h3-8,10,13,16,24H,9H2,1-2H3,(H,25,26)(H,27,28)(H2,20,21,22)/p-2/t13-,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=108.565 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 416.39 g/mol | logS: -3.84316 | SlogP: -0.34513 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.197095 | Sterimol/B1: 2.52181 | Sterimol/B2: 3.49025 | Sterimol/B3: 6.05491 | |||
| Sterimol/B4: 8.47584 | Sterimol/L: 15.2085 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 648.178 | Positive charged surface: 313.396 | Negative charged surface: 334.782 | Volume: 367.5 | |||
| Hydrophobic surface: 321.478 | Hydrophilic surface: 326.7 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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