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| SMILES: | O=C1N(CCC(=O)NC(C(O)C)C(=O)[O-])C(=O)N2C1Cc1c(C2)cccc1 |
| InChI: | InChI=1/C18H21N3O6/c1-10(22)15(17(25)26)19-14(23)6-7-20-16(24)13-8-11-4-2-3-5-12(11)9-21(13)18(20)27/h2-5,10,13,15,22H,6-9H2,1H3,(H,19,23)(H,25,26)/p-1/t10-,13+,15-/m1/s1 |
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Potential Energy Epot(MMFF94)=31.1378 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 374.373 g/mol | logS: -2.31572 | SlogP: -1.35253 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0460577 | Sterimol/B1: 3.13624 | Sterimol/B2: 3.86412 | Sterimol/B3: 4.31769 | |||
| Sterimol/B4: 4.54926 | Sterimol/L: 18.782 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 619 | Positive charged surface: 360.206 | Negative charged surface: 258.794 | Volume: 334.5 | |||
| Hydrophobic surface: 372.352 | Hydrophilic surface: 246.648 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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