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| SMILES: | O(C1CCCC1)c1ccc(cc1)C(NC(=O)C(Oc1ccccc1)C)CC(=O)[O-] |
| InChI: | InChI=1/C23H27NO5/c1-16(28-18-7-3-2-4-8-18)23(27)24-21(15-22(25)26)17-11-13-20(14-12-17)29-19-9-5-6-10-19/h2-4,7-8,11-14,16,19,21H,5-6,9-10,15H2,1H3,(H,24,27)(H,25,26)/p-1/t16-,21-/m1/s1 |
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Potential Energy Epot(MMFF94)=65.4098 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 396.463 g/mol | logS: -4.84745 | SlogP: 2.8683 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0603077 | Sterimol/B1: 2.07743 | Sterimol/B2: 4.32463 | Sterimol/B3: 5.86285 | |||
| Sterimol/B4: 7.60196 | Sterimol/L: 20.3626 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 706.657 | Positive charged surface: 434.968 | Negative charged surface: 271.689 | Volume: 387.75 | |||
| Hydrophobic surface: 571.685 | Hydrophilic surface: 134.972 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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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