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CHEMDIV-ZINC05235659

 MMsINC code: MMs00995489
Type: Neutral
Formula: C22H21ClFNO3
SMILES:   Clc1c2OCN(Cc2c2OC(=O)C=C(c2c1)CCC)CCc1ccc(F)cc1
InChI:   InChI=1/C22H21ClFNO3/c1-2-3-15-10-20(26)28-21-17(15)11-19(23)22-18(21)12-25(13-27-22)9-8-14-4-6-16(24)7-5-14/h4-7,10-11H,2-3,8-9,12-13H2,1H3

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Potential Energy
Epot(MMFF94)=81.6266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.865 g/mol  logS: -6.76665  SlogP: 5.24257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294699  Sterimol/B1: 3.00834  Sterimol/B2: 3.82675  Sterimol/B3: 5.02564
  Sterimol/B4: 6.4582  Sterimol/L: 20.4521 
 
 Surface and Volume Properties
  Accessible surface: 650.432  Positive charged surface: 372.545  Negative charged surface: 277.886  Volume: 363.5
  Hydrophobic surface: 542.285  Hydrophilic surface: 108.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.