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| SMILES: | O(CC)c1ccc(cc1)C(NC(=O)CCCc1ccccc1)CC(=O)[O-] |
| InChI: | InChI=1/C21H25NO4/c1-2-26-18-13-11-17(12-14-18)19(15-21(24)25)22-20(23)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,11-14,19H,2,6,9-10,15H2,1H3,(H,22,23)(H,24,25)/p-1/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=38.5914 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 354.426 g/mol | logS: -4.27332 | SlogP: 2.50097 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0415243 | Sterimol/B1: 2.50895 | Sterimol/B2: 3.14563 | Sterimol/B3: 4.07677 | |||
| Sterimol/B4: 8.76288 | Sterimol/L: 21.3201 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 679.038 | Positive charged surface: 412.63 | Negative charged surface: 266.408 | Volume: 360.25 | |||
| Hydrophobic surface: 527.005 | Hydrophilic surface: 152.033 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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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