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| SMILES: | O=C(NC(Cc1ccccc1)C(=O)[O-])C(NC(=O)C(NC=O)CCCC)CC(C)C |
| InChI: | InChI=1/C22H33N3O5/c1-4-5-11-17(23-14-26)20(27)24-18(12-15(2)3)21(28)25-19(22(29)30)13-16-9-7-6-8-10-16/h6-10,14-15,17-19H,4-5,11-13H2,1-3H3,(H,23,26)(H,24,27)(H,25,28)(H,29,30)/p-1/t17-,18-,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=65.9301 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.514 g/mol | logS: -5.20903 | SlogP: 0.29947 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.11431 | Sterimol/B1: 2.88314 | Sterimol/B2: 5.49939 | Sterimol/B3: 5.7053 | |||
| Sterimol/B4: 5.98965 | Sterimol/L: 15.693 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 682.08 | Positive charged surface: 441.87 | Negative charged surface: 240.209 | Volume: 419.25 | |||
| Hydrophobic surface: 433.585 | Hydrophilic surface: 248.495 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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