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| SMILES: | O(Cc1ccccc1)C(=O)NC(CCC)C(=O)NC(C(=O)[O-])C |
| InChI: | InChI=1/C16H22N2O5/c1-3-7-13(14(19)17-11(2)15(20)21)18-16(22)23-10-12-8-5-4-6-9-12/h4-6,8-9,11,13H,3,7,10H2,1-2H3,(H,17,19)(H,18,22)(H,20,21)/p-1/t11-,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=28.7633 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 321.353 g/mol | logS: -3.4081 | SlogP: 0.6025 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0591213 | Sterimol/B1: 2.34141 | Sterimol/B2: 3.30486 | Sterimol/B3: 3.96332 | |||
| Sterimol/B4: 9.67601 | Sterimol/L: 17.8081 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 615.077 | Positive charged surface: 370.402 | Negative charged surface: 244.675 | Volume: 310 | |||
| Hydrophobic surface: 408.161 | Hydrophilic surface: 206.916 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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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