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| SMILES: | Clc1ccccc1NC(=O)CCC(=O)NNC(=O)C1CCCCC1C(=O)[O-] |
| InChI: | InChI=1/C18H22ClN3O5/c19-13-7-3-4-8-14(13)20-15(23)9-10-16(24)21-22-17(25)11-5-1-2-6-12(11)18(26)27/h3-4,7-8,11-12H,1-2,5-6,9-10H2,(H,20,23)(H,21,24)(H,22,25)(H,26,27)/p-1/t11-,12+/m1/s1 |
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Potential Energy Epot(MMFF94)=33.4334 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 394.835 g/mol | logS: -3.89423 | SlogP: 0.7624 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0454266 | Sterimol/B1: 2.70633 | Sterimol/B2: 2.76074 | Sterimol/B3: 5.5063 | |||
| Sterimol/B4: 5.54005 | Sterimol/L: 20.6386 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 655.985 | Positive charged surface: 370.445 | Negative charged surface: 285.54 | Volume: 347.75 | |||
| Hydrophobic surface: 465.756 | Hydrophilic surface: 190.229 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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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