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| SMILES: | Fc1ccc(cc1)C(=O)N1CC(CC)C(CC1)CC(=O)NC(CC(C)C)CO |
| InChI: | InChI=1/C22H33FN2O3/c1-4-16-13-25(22(28)17-5-7-19(23)8-6-17)10-9-18(16)12-21(27)24-20(14-26)11-15(2)3/h5-8,15-16,18,20,26H,4,9-14H2,1-3H3,(H,24,27)/t16-,18-,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=90.6881 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 392.515 g/mol | logS: -4.47707 | SlogP: 3.2273 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0863689 | Sterimol/B1: 2.34775 | Sterimol/B2: 2.96216 | Sterimol/B3: 5.28372 | |||
| Sterimol/B4: 9.14306 | Sterimol/L: 17.9014 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 687.165 | Positive charged surface: 469.837 | Negative charged surface: 217.327 | Volume: 392.375 | |||
| Hydrophobic surface: 529.938 | Hydrophilic surface: 157.227 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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.