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| SMILES: | O(C)c1ccc(cc1)CC(NC(=O)c1ccccc1)C(=O)NC(C(=O)[O-])C |
| InChI: | InChI=1/C20H22N2O5/c1-13(20(25)26)21-19(24)17(12-14-8-10-16(27-2)11-9-14)22-18(23)15-6-4-3-5-7-15/h3-11,13,17H,12H2,1-2H3,(H,21,24)(H,22,23)(H,25,26)/p-1/t13-,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=85.7161 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 369.397 g/mol | logS: -4.16683 | SlogP: 0.29087 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.112888 | Sterimol/B1: 3.31197 | Sterimol/B2: 4.71965 | Sterimol/B3: 6.57166 | |||
| Sterimol/B4: 6.76025 | Sterimol/L: 16.522 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 644.555 | Positive charged surface: 384.751 | Negative charged surface: 259.804 | Volume: 354 | |||
| Hydrophobic surface: 474.823 | Hydrophilic surface: 169.732 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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