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| SMILES: | O1CC(NC(=O)C(C\C=C/CCCCC1=O)CC(=O)NC(CO)C)CC1CCCCC1 |
| InChI: | InChI=1/C24H40N2O5/c1-18(16-27)25-22(28)15-20-12-8-3-2-4-9-13-23(29)31-17-21(26-24(20)30)14-19-10-6-5-7-11-19/h3,8,18-21,27H,2,4-7,9-17H2,1H3,(H,25,28)(H,26,30)/b8-3-/t18-,20-,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=175.895 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 436.593 g/mol | logS: -4.44082 | SlogP: 3.0084 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.311656 | Sterimol/B1: 3.92364 | Sterimol/B2: 4.73282 | Sterimol/B3: 6.24951 | |||
| Sterimol/B4: 10.4178 | Sterimol/L: 14.0853 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 704.648 | Positive charged surface: 541.145 | Negative charged surface: 163.503 | Volume: 436.75 | |||
| Hydrophobic surface: 555.664 | Hydrophilic surface: 148.984 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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.