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| SMILES: | O(C1CCCC1)c1ccc(cc1)C(NC(=O)Nc1ccccc1)CC(=O)[O-] |
| InChI: | InChI=1/C21H24N2O4/c24-20(25)14-19(23-21(26)22-16-6-2-1-3-7-16)15-10-12-18(13-11-15)27-17-8-4-5-9-17/h1-3,6-7,10-13,17,19H,4-5,8-9,14H2,(H,24,25)(H2,22,23,26)/p-1/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=26.3769 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 367.425 g/mol | logS: -4.3406 | SlogP: 3.1063 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0551295 | Sterimol/B1: 2.39593 | Sterimol/B2: 3.68454 | Sterimol/B3: 3.75818 | |||
| Sterimol/B4: 10.9625 | Sterimol/L: 18.091 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 660.9 | Positive charged surface: 409.34 | Negative charged surface: 251.56 | Volume: 354.75 | |||
| Hydrophobic surface: 536.532 | Hydrophilic surface: 124.368 | |||||
| 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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