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| SMILES: | O=C1N(C(CC(C)C)C(=O)NC(CC(=O)[O-])C(=O)[O-])C(=O)Nc2c1cccc2 |
| InChI: | InChI=1/C18H21N3O7/c1-9(2)7-13(15(24)19-12(17(26)27)8-14(22)23)21-16(25)10-5-3-4-6-11(10)20-18(21)28/h3-6,9,12-13H,7-8H2,1-2H3,(H,19,24)(H,20,28)(H,22,23)(H,26,27)/p-2/t12-,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=54.9196 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 389.364 g/mol | logS: -3.9584 | SlogP: -1.5363 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.180641 | Sterimol/B1: 2.28976 | Sterimol/B2: 4.42646 | Sterimol/B3: 4.54453 | |||
| Sterimol/B4: 9.73098 | Sterimol/L: 15.3061 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 619.88 | Positive charged surface: 311.512 | Negative charged surface: 308.367 | Volume: 344.25 | |||
| Hydrophobic surface: 315.274 | Hydrophilic surface: 304.606 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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: 0 | Oprea's lead like rule: 1 | ||||
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