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| SMILES: | OCC(NC(=O)C(C)c1ccccc1)C(=O)NC1CCCCC1 |
| InChI: | InChI=1/C18H26N2O3/c1-13(14-8-4-2-5-9-14)17(22)20-16(12-21)18(23)19-15-10-6-3-7-11-15/h2,4-5,8-9,13,15-16,21H,3,6-7,10-12H2,1H3,(H,19,23)(H,20,22)/t13-,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=64.4761 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 318.417 g/mol | logS: -3.23542 | SlogP: 1.7161 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.068292 | Sterimol/B1: 2.22891 | Sterimol/B2: 3.19894 | Sterimol/B3: 5.28966 | |||
| Sterimol/B4: 5.48701 | Sterimol/L: 18.6612 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 602.065 | Positive charged surface: 425.365 | Negative charged surface: 176.7 | Volume: 325 | |||
| Hydrophobic surface: 479.765 | Hydrophilic surface: 122.3 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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.