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| SMILES: | O(Cc1ccccc1)C(=O)NC(CCC)C(=O)NC(C(C)C)C(=O)[O-] |
| InChI: | InChI=1/C18H26N2O5/c1-4-8-14(16(21)20-15(12(2)3)17(22)23)19-18(24)25-11-13-9-6-5-7-10-13/h5-7,9-10,12,14-15H,4,8,11H2,1-3H3,(H,19,24)(H,20,21)(H,22,23)/p-1/t14-,15-/m1/s1 |
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Potential Energy Epot(MMFF94)=36.1005 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 349.407 g/mol | logS: -3.81164 | SlogP: 1.2386 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0556506 | Sterimol/B1: 2.23558 | Sterimol/B2: 3.41924 | Sterimol/B3: 3.88172 | |||
| Sterimol/B4: 10.0858 | Sterimol/L: 17.457 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 657.54 | Positive charged surface: 405.437 | Negative charged surface: 252.103 | Volume: 345.875 | |||
| Hydrophobic surface: 450.928 | Hydrophilic surface: 206.612 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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