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ASINEX-ZINC00176625

 MMsINC code: MMs00085144
Type: Neutral
Formula: C16H9ClFNO2
SMILES:   Clc1ccc(cc1)\C=C\1/N=C(OC/1=O)c1cc(F)ccc1
InChI:   InChI=1/C16H9ClFNO2/c17-12-6-4-10(5-7-12)8-14-16(20)21-15(19-14)11-2-1-3-13(18)9-11/h1-9H/b14-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.704 g/mol  logS: -6.08628  SlogP: 3.8236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162215  Sterimol/B1: 2.28339  Sterimol/B2: 2.48592  Sterimol/B3: 3.08593
  Sterimol/B4: 4.99192  Sterimol/L: 17.4631 
 
 Surface and Volume Properties
  Accessible surface: 501.969  Positive charged surface: 221.484  Negative charged surface: 280.485  Volume: 257.375
  Hydrophobic surface: 434.781  Hydrophilic surface: 67.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.