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| SMILES: | O(CC(=O)[O-])c1cc(c2c(CC(CC2)C(C(=O)Nc2ccccc2)C)c1C)C |
| InChI: | InChI=1/C23H27NO4/c1-14-11-21(28-13-22(25)26)16(3)20-12-17(9-10-19(14)20)15(2)23(27)24-18-7-5-4-6-8-18/h4-8,11,15,17H,9-10,12-13H2,1-3H3,(H,24,27)(H,25,26)/p-1/t15-,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=88.2011 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 380.464 g/mol | logS: -5.84341 | SlogP: 2.81178 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0456737 | Sterimol/B1: 2.95194 | Sterimol/B2: 3.19011 | Sterimol/B3: 3.74975 | |||
| Sterimol/B4: 8.96034 | Sterimol/L: 17.2294 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 681.676 | Positive charged surface: 406.357 | Negative charged surface: 275.319 | Volume: 383.25 | |||
| Hydrophobic surface: 538.165 | Hydrophilic surface: 143.511 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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