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PUBCHEM-ZINC05543126

 MMsINC code: MMs03302664
Type: Neutral
Formula: C23H14ClFO3
SMILES:   Clc1ccccc1-c1oc(cc1)\C=C\C(=O)c1oc(cc1)-c1ccc(F)cc1
InChI:   InChI=1/C23H14ClFO3/c24-19-4-2-1-3-18(19)22-12-10-17(27-22)9-11-20(26)23-14-13-21(28-23)15-5-7-16(25)8-6-15/h1-14H/b11-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.813 g/mol  logS: -9.28628  SlogP: 6.8952  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0188522  Sterimol/B1: 2.1921  Sterimol/B2: 3.72169  Sterimol/B3: 5.02334
  Sterimol/B4: 8.32088  Sterimol/L: 17.1295 
 
 Surface and Volume Properties
  Accessible surface: 655.489  Positive charged surface: 298.969  Negative charged surface: 356.52  Volume: 353.625
  Hydrophobic surface: 613.609  Hydrophilic surface: 41.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.