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| SMILES: | Clc1cc(C([NH+]2CCCCC2C(O)=O)c2cc(OC)ccc2)c(OCC)cc1 |
| InChI: | InChI=1/C22H26ClNO4/c1-3-28-20-11-10-16(23)14-18(20)21(15-7-6-8-17(13-15)27-2)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)=71.9876 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.914 g/mol | logS: -4.91209 | SlogP: 3.4542 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.355721 | Sterimol/B1: 2.06754 | Sterimol/B2: 4.06237 | Sterimol/B3: 7.84541 | |||
| Sterimol/B4: 9.57086 | Sterimol/L: 13.5749 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 650.554 | Positive charged surface: 430.29 | Negative charged surface: 220.264 | Volume: 394.25 | |||
| Hydrophobic surface: 557.814 | Hydrophilic surface: 92.74 | |||||
| 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: 1 | ||||
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