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| SMILES: | Oc1ccc(cc1)CC(NC(=O)C(NC(=O)C)Cc1ccccc1)C(=O)[O-] |
| InChI: | InChI=1/C20H22N2O5/c1-13(23)21-17(11-14-5-3-2-4-6-14)19(25)22-18(20(26)27)12-15-7-9-16(24)10-8-15/h2-10,17-18,24H,11-12H2,1H3,(H,21,23)(H,22,25)(H,26,27)/p-1/t17-,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=70.7213 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 369.397 g/mol | logS: -3.49612 | SlogP: -0.08326 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0965371 | Sterimol/B1: 2.56895 | Sterimol/B2: 3.37833 | Sterimol/B3: 3.99084 | |||
| Sterimol/B4: 9.34936 | Sterimol/L: 14.4255 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 619.037 | Positive charged surface: 346.15 | Negative charged surface: 272.888 | Volume: 351.625 | |||
| Hydrophobic surface: 441.236 | Hydrophilic surface: 177.801 | |||||
| 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: 0 | Oprea's lead like rule: 1 | ||||
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