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| SMILES: | Clc1cc(C([NH+]2CCCC2C(O)=O)c2cc(ccc2)C)c(OCC)cc1 |
| InChI: | InChI=1/C21H24ClNO3/c1-3-26-19-10-9-16(22)13-17(19)20(15-7-4-6-14(2)12-15)23-11-5-8-18(23)21(24)25/h4,6-7,9-10,12-13,18,20H,3,5,8,11H2,1-2H3,(H,24,25)/p+1/t18-,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=59.7778 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 374.888 g/mol | logS: -5.13386 | SlogP: 3.36392 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.464283 | Sterimol/B1: 2.23094 | Sterimol/B2: 2.44165 | Sterimol/B3: 8.49815 | |||
| Sterimol/B4: 9.07935 | Sterimol/L: 13.6669 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 622.57 | Positive charged surface: 377.962 | Negative charged surface: 244.607 | Volume: 369.25 | |||
| Hydrophobic surface: 523.262 | Hydrophilic surface: 99.308 | |||||
| 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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