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| SMILES: | O=C(Nc1ccccc1C(=O)NCCc1ccccc1)C1CCCCC1C(=O)[O-] |
| InChI: | InChI=1/C23H26N2O4/c26-21(24-15-14-16-8-2-1-3-9-16)19-12-6-7-13-20(19)25-22(27)17-10-4-5-11-18(17)23(28)29/h1-3,6-9,12-13,17-18H,4-5,10-11,14-15H2,(H,24,26)(H,25,27)(H,28,29)/p-1/t17-,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=54.2215 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 393.463 g/mol | logS: -4.91454 | SlogP: 2.15387 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.050797 | Sterimol/B1: 2.95004 | Sterimol/B2: 3.83083 | Sterimol/B3: 4.22525 | |||
| Sterimol/B4: 10.4273 | Sterimol/L: 18.0772 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 689.719 | Positive charged surface: 418.046 | Negative charged surface: 271.673 | Volume: 384.75 | |||
| Hydrophobic surface: 562.584 | Hydrophilic surface: 127.135 | |||||
| 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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