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| SMILES: | OC(CNC(=O)C(CC=C)CC(=O)NC1(CCCC1)CO)c1ccccc1 |
| InChI: | InChI=1/C21H30N2O4/c1-2-8-17(13-19(26)23-21(15-24)11-6-7-12-21)20(27)22-14-18(25)16-9-4-3-5-10-16/h2-5,9-10,17-18,24-25H,1,6-8,11-15H2,(H,22,27)(H,23,26)/t17-,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=82.3407 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 374.481 g/mol | logS: -2.89787 | SlogP: 1.9354 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0446442 | Sterimol/B1: 2.30698 | Sterimol/B2: 3.01804 | Sterimol/B3: 3.98687 | |||
| Sterimol/B4: 8.33849 | Sterimol/L: 20.0213 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 672.515 | Positive charged surface: 454.091 | Negative charged surface: 218.424 | Volume: 376 | |||
| Hydrophobic surface: 508.191 | Hydrophilic surface: 164.324 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.