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| SMILES: | Clc1cc(C([NH+]2CCCCC2C(O)=O)c2cc(ccc2)C)c(OCC)cc1 |
| InChI: | InChI=1/C22H26ClNO3/c1-3-27-20-11-10-17(23)14-18(20)21(16-8-6-7-15(2)13-16)24-12-5-4-9-19(24)22(25)26/h6-8,10-11,13-14,19,21H,3-5,9,12H2,1-2H3,(H,25,26)/p+1/t19-,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=65.6086 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 388.915 g/mol | logS: -5.33563 | SlogP: 3.75402 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.449972 | Sterimol/B1: 2.036 | Sterimol/B2: 3.49259 | Sterimol/B3: 8.2674 | |||
| Sterimol/B4: 9.74918 | Sterimol/L: 12.7089 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 633.018 | Positive charged surface: 397.258 | Negative charged surface: 235.759 | Volume: 382.875 | |||
| Hydrophobic surface: 550.499 | Hydrophilic surface: 82.519 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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: 1 | ||||
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