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ASINEX-ZINC00315780

MMsINC code: MMs00117055

Type: Neutral
Formula: C16H8Cl2FNO2
SMILES:   Clc1cc(Cl)ccc1\C=C\1/N=C(OC/1=O)c1ccc(F)cc1
InChI:   InChI=1/C16H8Cl2FNO2/c17-11-4-1-10(13(18)8-11)7-14-16(21)22-15(20-14)9-2-5-12(19)6-3-9/h1-8H/b14-7+

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=79.3001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.149 g/mol  logS: -6.82057  SlogP: 4.477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019436  Sterimol/B1: 2.50428  Sterimol/B2: 2.7998  Sterimol/B3: 3.24566
  Sterimol/B4: 6.0722  Sterimol/L: 17.7371 
 
 Surface and Volume Properties
  Accessible surface: 520.782  Positive charged surface: 202.774  Negative charged surface: 318.008  Volume: 274.75
  Hydrophobic surface: 454.558  Hydrophilic surface: 66.224
 
 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.