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| SMILES: | O(Cc1ccccc1)C(=O)NC(CCCCNC=O)C(=O)[O-] |
| InChI: | InChI=1/C15H20N2O5/c18-11-16-9-5-4-8-13(14(19)20)17-15(21)22-10-12-6-2-1-3-7-12/h1-3,6-7,11,13H,4-5,8-10H2,(H,16,18)(H,17,21)(H,19,20)/p-1/t13-/m0/s1 |
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Potential Energy Epot(MMFF94)=11.4531 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 307.326 g/mol | logS: -2.53828 | SlogP: 0.214 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0617271 | Sterimol/B1: 2.8066 | Sterimol/B2: 4.3175 | Sterimol/B3: 4.35916 | |||
| Sterimol/B4: 7.78447 | Sterimol/L: 17.1713 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 590.089 | Positive charged surface: 371.959 | Negative charged surface: 218.129 | Volume: 293.125 | |||
| Hydrophobic surface: 365.765 | Hydrophilic surface: 224.324 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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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