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| SMILES: | Fc1cc(ccc1)C(=O)N(C(CC)C)CC(=O)N(CC1OCCC1)Cc1occc1 |
| InChI: | InChI=1/C23H29FN2O4/c1-3-17(2)26(23(28)18-7-4-8-19(24)13-18)16-22(27)25(14-20-9-5-11-29-20)15-21-10-6-12-30-21/h4-5,7-9,11,13,17,21H,3,6,10,12,14-16H2,1-2H3/t17-,21-/m1/s1 |
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Potential Energy Epot(MMFF94)=195.972 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 416.493 g/mol | logS: -4.85726 | SlogP: 4.1336 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0877576 | Sterimol/B1: 2.19181 | Sterimol/B2: 3.84013 | Sterimol/B3: 4.14702 | |||
| Sterimol/B4: 11.3778 | Sterimol/L: 14.8051 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 665.491 | Positive charged surface: 408.244 | Negative charged surface: 257.246 | Volume: 401.5 | |||
| Hydrophobic surface: 577.058 | Hydrophilic surface: 88.433 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | 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.