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| SMILES: | O=C(Nc1ccc(cc1)C(=O)N(CC)c1ccccc1)C1CCCCC1C(=O)[O-] |
| InChI: | InChI=1/C23H26N2O4/c1-2-25(18-8-4-3-5-9-18)22(27)16-12-14-17(15-13-16)24-21(26)19-10-6-7-11-20(19)23(28)29/h3-5,8-9,12-15,19-20H,2,6-7,10-11H2,1H3,(H,24,26)(H,28,29)/p-1/t19-,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=76.5399 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 393.463 g/mol | logS: -5.13025 | SlogP: 2.8481 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0455025 | Sterimol/B1: 2.6789 | Sterimol/B2: 3.00058 | Sterimol/B3: 4.55126 | |||
| Sterimol/B4: 6.54869 | Sterimol/L: 20.0564 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 671.255 | Positive charged surface: 405.451 | Negative charged surface: 265.804 | Volume: 387.125 | |||
| Hydrophobic surface: 528.342 | Hydrophilic surface: 142.913 | |||||
| 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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