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| SMILES: | O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)[O-] |
| InChI: | InChI=1/C23H28N2O5/c1-16(2)13-20(22(27)28)24-21(26)19(14-17-9-5-3-6-10-17)25-23(29)30-15-18-11-7-4-8-12-18/h3-12,16,19-20H,13-15H2,1-2H3,(H,24,26)(H,25,29)(H,27,28)/p-1/t19-,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=57.1535 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 411.478 g/mol | logS: -5.42548 | SlogP: 2.07127 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0843188 | Sterimol/B1: 2.45988 | Sterimol/B2: 2.71686 | Sterimol/B3: 5.00908 | |||
| Sterimol/B4: 11.3207 | Sterimol/L: 17.0054 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 734.852 | Positive charged surface: 434.301 | Negative charged surface: 300.552 | Volume: 406.875 | |||
| Hydrophobic surface: 553.353 | Hydrophilic surface: 181.499 | |||||
| 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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