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| SMILES: | O(Cc1ccccc1)C(=O)NCCCCC(NC(OC(C)(C)C)=O)C(=O)[O-] |
| InChI: | InChI=1/C19H28N2O6/c1-19(2,3)27-18(25)21-15(16(22)23)11-7-8-12-20-17(24)26-13-14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13H2,1-3H3,(H,20,24)(H,21,25)(H,22,23)/p-1/t15-/m1/s1 |
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Potential Energy Epot(MMFF94)=11.0345 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 379.433 g/mol | logS: -3.70045 | SlogP: 1.9927 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0457894 | Sterimol/B1: 2.47776 | Sterimol/B2: 3.90868 | Sterimol/B3: 3.96574 | |||
| Sterimol/B4: 9.4006 | Sterimol/L: 20.3679 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 718.875 | Positive charged surface: 463.619 | Negative charged surface: 255.256 | Volume: 372 | |||
| Hydrophobic surface: 484.071 | Hydrophilic surface: 234.804 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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