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| SMILES: | O(Cc1ccccc1)C(=O)NCCCCC(NC(=O)c1ccc(NC)cc1)C(=O)[O-] |
| InChI: | InChI=1/C22H27N3O5/c1-23-18-12-10-17(11-13-18)20(26)25-19(21(27)28)9-5-6-14-24-22(29)30-15-16-7-3-2-4-8-16/h2-4,7-8,10-13,19,23H,5-6,9,14-15H2,1H3,(H,24,29)(H,25,26)(H,27,28)/p-1/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=46.8329 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 412.466 g/mol | logS: -4.20636 | SlogP: 1.9397 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0553058 | Sterimol/B1: 2.2016 | Sterimol/B2: 3.3528 | Sterimol/B3: 4.99519 | |||
| Sterimol/B4: 10.8904 | Sterimol/L: 21.9235 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 758.704 | Positive charged surface: 488.063 | Negative charged surface: 270.642 | Volume: 400.375 | |||
| Hydrophobic surface: 554.816 | Hydrophilic surface: 203.888 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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