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| SMILES: | Clc1cc(C(=O)NC2CC[NH+](CC2OC)CCCOc2ccc(F)cc2)c(OC)cc1N |
| InChI: | InChI=1/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)/p+1/t20-,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=102.837 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 466.961 g/mol | logS: -4.74478 | SlogP: 1.941 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.111797 | Sterimol/B1: 2.56172 | Sterimol/B2: 2.74185 | Sterimol/B3: 8.52769 | |||
| Sterimol/B4: 8.73564 | Sterimol/L: 20.7362 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 782.334 | Positive charged surface: 547.285 | Negative charged surface: 235.05 | Volume: 435.375 | |||
| Hydrophobic surface: 670.277 | Hydrophilic surface: 112.057 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| 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: 0 | ||||
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