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| SMILES: | O=C(NC(Cc1ccc(cc1)C)C(=O)NC(CC(C)C)C(=O)[O-])c1ccccc1 |
| InChI: | InChI=1/C23H28N2O4/c1-15(2)13-20(23(28)29)25-22(27)19(14-17-11-9-16(3)10-12-17)24-21(26)18-7-5-4-6-8-18/h4-12,15,19-20H,13-14H2,1-3H3,(H,24,26)(H,25,27)(H,28,29)/p-1/t19-,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=84.6866 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 395.479 g/mol | logS: -5.82258 | SlogP: 1.61689 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.103708 | Sterimol/B1: 2.33925 | Sterimol/B2: 3.3503 | Sterimol/B3: 4.5111 | |||
| Sterimol/B4: 11.0881 | Sterimol/L: 16.0172 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 706.956 | Positive charged surface: 410.689 | Negative charged surface: 296.267 | Volume: 399.5 | |||
| Hydrophobic surface: 546.369 | Hydrophilic surface: 160.587 | |||||
| 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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