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APOLLO-ZINC02382120

 MMsINC code: MMs00051747
Type: Neutral
Formula: C9H5ClF2O2
SMILES:   Clc1c(\C=C\C(O)=O)c(F)ccc1F
InChI:   InChI=1/C9H5ClF2O2/c10-9-5(1-4-8(13)14)6(11)2-3-7(9)12/h1-4H,(H,13,14)/b4-1+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.1462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.586 g/mol  logS: -3.18435  SlogP: 2.716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033261  Sterimol/B1: 2.45518  Sterimol/B2: 2.50121  Sterimol/B3: 2.62007
  Sterimol/B4: 6.30337  Sterimol/L: 12.114 
 
 Surface and Volume Properties
  Accessible surface: 371.183  Positive charged surface: 147.905  Negative charged surface: 223.279  Volume: 166.75
  Hydrophobic surface: 269.039  Hydrophilic surface: 102.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00051748
APOLLO-ZINC02382120