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| SMILES: | O1CCCC1C(=O)Nc1cc(NC(=O)c2cc(ccc2)C(=O)[O-])ccc1 |
| InChI: | InChI=1/C19H18N2O5/c22-17(12-4-1-5-13(10-12)19(24)25)20-14-6-2-7-15(11-14)21-18(23)16-8-3-9-26-16/h1-2,4-7,10-11,16H,3,8-9H2,(H,20,22)(H,21,23)(H,24,25)/p-1/t16-/m0/s1 |
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Potential Energy Epot(MMFF94)=74.082 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 353.354 g/mol | logS: -4.48183 | SlogP: 1.4199 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0377155 | Sterimol/B1: 2.19862 | Sterimol/B2: 5.03782 | Sterimol/B3: 5.37075 | |||
| Sterimol/B4: 5.44128 | Sterimol/L: 19.2646 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 608.578 | Positive charged surface: 339.459 | Negative charged surface: 269.118 | Volume: 326 | |||
| Hydrophobic surface: 427.716 | Hydrophilic surface: 180.862 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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