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| SMILES: | OC(NO)C(CC(C)C)C(=O)NC(CC(=O)[O-])C(=O)NCc1ccccc1 |
| InChI: | InChI=1/C18H27N3O6/c1-11(2)8-13(17(25)21-27)16(24)20-14(9-15(22)23)18(26)19-10-12-6-4-3-5-7-12/h3-7,11,13-14,17,21,25,27H,8-10H2,1-2H3,(H,19,26)(H,20,24)(H,22,23)/p-1/t13-,14-,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=9.77416 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 380.421 g/mol | logS: -2.64408 | SlogP: -0.8465 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.103036 | Sterimol/B1: 2.56845 | Sterimol/B2: 3.07468 | Sterimol/B3: 6.0444 | |||
| Sterimol/B4: 7.63006 | Sterimol/L: 17.5231 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 672.452 | Positive charged surface: 406.537 | Negative charged surface: 265.915 | Volume: 359.625 | |||
| Hydrophobic surface: 388.074 | Hydrophilic surface: 284.378 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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