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| SMILES: | O(C(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NCCCC(=O)[O-] |
| InChI: | InChI=1/C18H26N2O5/c1-18(2,3)25-17(24)20-14(12-13-8-5-4-6-9-13)16(23)19-11-7-10-15(21)22/h4-6,8-9,14H,7,10-12H2,1-3H3,(H,19,23)(H,20,24)(H,21,22)/p-1/t14-/m0/s1 |
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Potential Energy Epot(MMFF94)=25.0093 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 349.407 g/mol | logS: -3.16348 | SlogP: 0.76867 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0722021 | Sterimol/B1: 2.2454 | Sterimol/B2: 2.67697 | Sterimol/B3: 5.21731 | |||
| Sterimol/B4: 8.67692 | Sterimol/L: 17.6169 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 638.641 | Positive charged surface: 404.146 | Negative charged surface: 234.495 | Volume: 344.5 | |||
| Hydrophobic surface: 421.03 | Hydrophilic surface: 217.611 | |||||
| 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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