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| SMILES: | O(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(C(=O)[O-])C |
| InChI: | InChI=1/C16H20N2O5/c1-11(15(20)21)17-14(19)13-8-5-9-18(13)16(22)23-10-12-6-3-2-4-7-12/h2-4,6-7,11,13H,5,8-10H2,1H3,(H,17,19)(H,20,21)/p-1/t11-,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=45.4232 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: 0.0517471 | Sterimol/B1: 2.13324 | Sterimol/B2: 3.34181 | Sterimol/B3: 3.38838 | |||
| Sterimol/B4: 7.77489 | Sterimol/L: 18.2857 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 589.598 | Positive charged surface: 360.858 | Negative charged surface: 228.741 | Volume: 300.375 | |||
| Hydrophobic surface: 423.243 | Hydrophilic surface: 166.355 | |||||
| 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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