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| SMILES: | OC(=O)C(NCCC=1CCCCC=1)CC(=O)Nc1ccc(NC(=O)C)cc1 |
| InChI: | InChI=1/C20H27N3O4/c1-14(24)22-16-7-9-17(10-8-16)23-19(25)13-18(20(26)27)21-12-11-15-5-3-2-4-6-15/h5,7-10,18,21H,2-4,6,11-13H2,1H3,(H,22,24)(H,23,25)(H,26,27)/t18-/m1/s1 |
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Potential Energy Epot(MMFF94)=81.906 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 373.453 g/mol | logS: -3.40847 | SlogP: 2.9069 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0417225 | Sterimol/B1: 2.72961 | Sterimol/B2: 3.17903 | Sterimol/B3: 3.87557 | |||
| Sterimol/B4: 10.0986 | Sterimol/L: 18.803 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 692.05 | Positive charged surface: 475.465 | Negative charged surface: 216.585 | Volume: 365.625 | |||
| Hydrophobic surface: 498.195 | Hydrophilic surface: 193.855 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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.