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| SMILES: | O=C1N(C(CC(C)C)C(=O)NC(C(O)C)C(=O)[O-])C(=O)Nc2c1cccc2 |
| InChI: | InChI=1/C18H23N3O6/c1-9(2)8-13(15(23)20-14(10(3)22)17(25)26)21-16(24)11-6-4-5-7-12(11)19-18(21)27/h4-7,9-10,13-14,22H,8H2,1-3H3,(H,19,27)(H,20,23)(H,25,26)/p-1/t10-,13-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=35.0663 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 376.389 g/mol | logS: -3.94486 | SlogP: -0.2955 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.141144 | Sterimol/B1: 2.20507 | Sterimol/B2: 3.78675 | Sterimol/B3: 4.24284 | |||
| Sterimol/B4: 10.2539 | Sterimol/L: 15.8429 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 607.68 | Positive charged surface: 346.301 | Negative charged surface: 261.379 | Volume: 343 | |||
| Hydrophobic surface: 359.025 | Hydrophilic surface: 248.655 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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: 1 | ||||
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