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| SMILES: | O(Cc1ccccc1)C(=O)NCC(=O)NC(C(=O)NCC(=O)[O-])C |
| InChI: | InChI=1/C15H19N3O6/c1-10(14(22)16-8-13(20)21)18-12(19)7-17-15(23)24-9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,16,22)(H,17,23)(H,18,19)(H,20,21)/p-1/t10-/m1/s1 |
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Potential Energy Epot(MMFF94)=33.0413 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 336.324 g/mol | logS: -2.53647 | SlogP: -1.45 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0380876 | Sterimol/B1: 2.33292 | Sterimol/B2: 2.41088 | Sterimol/B3: 5.42094 | |||
| Sterimol/B4: 5.76525 | Sterimol/L: 21.3863 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 626.41 | Positive charged surface: 367.044 | Negative charged surface: 259.367 | Volume: 306.125 | |||
| Hydrophobic surface: 360.37 | Hydrophilic surface: 266.04 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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