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| SMILES: | OCC(NC(=O)CC(CC=C)C(=O)NC(C(C)(C)C)CO)Cc1ccccc1 |
| InChI: | InChI=1/C22H34N2O4/c1-5-9-17(21(28)24-19(15-26)22(2,3)4)13-20(27)23-18(14-25)12-16-10-7-6-8-11-16/h5-8,10-11,17-19,25-26H,1,9,12-15H2,2-4H3,(H,23,27)(H,24,28)/t17-,18+,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=93.8506 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 390.524 g/mol | logS: -2.93594 | SlogP: 1.81177 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.113576 | Sterimol/B1: 3.52647 | Sterimol/B2: 4.34774 | Sterimol/B3: 4.98857 | |||
| Sterimol/B4: 8.70341 | Sterimol/L: 15.9296 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 715.38 | Positive charged surface: 482.098 | Negative charged surface: 233.282 | Volume: 405.5 | |||
| Hydrophobic surface: 501.85 | Hydrophilic surface: 213.53 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.