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| SMILES: | O(Cc1ccccc1)C(=O)NC(CCC1CCCCC1)C(=O)[O-] |
| InChI: | InChI=1/C18H25NO4/c20-17(21)16(12-11-14-7-3-1-4-8-14)19-18(22)23-13-15-9-5-2-6-10-15/h2,5-6,9-10,14,16H,1,3-4,7-8,11-13H2,(H,19,22)(H,20,21)/p-1/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=25.6526 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 318.393 g/mol | logS: -5.38238 | SlogP: 2.6582 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0865811 | Sterimol/B1: 2.93145 | Sterimol/B2: 2.96291 | Sterimol/B3: 4.67986 | |||
| Sterimol/B4: 8.35761 | Sterimol/L: 16.7519 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 615.518 | Positive charged surface: 399.619 | Negative charged surface: 215.899 | Volume: 317.5 | |||
| Hydrophobic surface: 479.65 | Hydrophilic surface: 135.868 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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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