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| SMILES: | O(Cc1ccccc1)C(=O)NC(Cc1[nH]cnc1)C(=O)NC(C(O)=O)C |
| InChI: | InChI=1/C17H20N4O5/c1-11(16(23)24)20-15(22)14(7-13-8-18-10-19-13)21-17(25)26-9-12-5-3-2-4-6-12/h2-6,8,10-11,14H,7,9H2,1H3,(H,18,19)(H,20,22)(H,21,25)(H,23,24)/t11-,14+/m1/s1 |
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Potential Energy Epot(MMFF94)=57.1561 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 360.37 g/mol | logS: -2.68996 | SlogP: 1.10287 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0617831 | Sterimol/B1: 2.10322 | Sterimol/B2: 3.06031 | Sterimol/B3: 4.90084 | |||
| Sterimol/B4: 8.22943 | Sterimol/L: 18.4292 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 629.355 | Positive charged surface: 414.771 | Negative charged surface: 214.584 | Volume: 328.25 | |||
| Hydrophobic surface: 391.419 | Hydrophilic surface: 237.936 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.