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| SMILES: | Clc1cc(cc(OC)c1OC(F)F)C[NH2+]C1C2CC3CC1CC(C2)C3 |
| InChI: | InChI=1/C19H24ClF2NO2/c1-24-16-8-12(7-15(20)18(16)25-19(21)22)9-23-17-13-3-10-2-11(5-13)6-14(17)4-10/h7-8,10-11,13-14,17,19,23H,2-6,9H2,1H3/p+1/t10-,11+,13-,14+,17- |
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Potential Energy Epot(MMFF94)=72.76 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 372.863 g/mol | logS: -4.72095 | SlogP: 4.5244 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0797844 | Sterimol/B1: 2.28239 | Sterimol/B2: 3.83169 | Sterimol/B3: 4.08936 | |||
| Sterimol/B4: 8.32701 | Sterimol/L: 16.5613 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 592.308 | Positive charged surface: 408.726 | Negative charged surface: 183.582 | Volume: 338.5 | |||
| Hydrophobic surface: 498.176 | Hydrophilic surface: 94.132 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| 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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