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| SMILES: | O(Cc1ccccc1)C(=O)NC(C(=O)N1CCCC1C(=O)[O-])C |
| InChI: | InChI=1/C16H20N2O5/c1-11(14(19)18-9-5-8-13(18)15(20)21)17-16(22)23-10-12-6-3-2-4-7-12/h2-4,6-7,11,13H,5,8-10H2,1H3,(H,17,22)(H,20,21)/p-1/t11-,13+/m1/s1 |
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Potential Energy Epot(MMFF94)=48.1924 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 319.337 g/mol | logS: -2.81029 | SlogP: 0.3086 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.059554 | Sterimol/B1: 2.29218 | Sterimol/B2: 2.80086 | Sterimol/B3: 4.41973 | |||
| Sterimol/B4: 7.73628 | Sterimol/L: 17.157 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 584.884 | Positive charged surface: 346.193 | Negative charged surface: 238.69 | Volume: 298 | |||
| Hydrophobic surface: 406.623 | Hydrophilic surface: 178.261 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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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