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| SMILES: | O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O) [O-] |
| InChI: | InChI=1/C28H29N3O6/c32-25(33)18-29-26(34)23(16-20-10-4-1-5-11-20)30-27(35)24(17-21-12-6-2-7-13-21)31-28(36)37-19-22-14-8-3-9-15-22/h1-15,23-24H,16-19H2,(H,29,34)(H,30,35)(H,31,36)(H,32,33)/p-1/t23-,24-/m0/s1 |
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Potential Energy Epot(MMFF94)=81.5575 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 502.547 g/mol | logS: -5.868 | SlogP: 1.38404 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0826392 | Sterimol/B1: 2.25715 | Sterimol/B2: 3.26195 | Sterimol/B3: 5.18358 | |||
| Sterimol/B4: 12.8932 | Sterimol/L: 20.6026 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 841.876 | Positive charged surface: 474.819 | Negative charged surface: 367.056 | Volume: 485.875 | |||
| Hydrophobic surface: 651.314 | Hydrophilic surface: 190.562 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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: 1 | Oprea's lead like rule: 0 | ||||
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