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ASINEX-ZINC01706135

 MMsINC code: MMs00255839
Type: Neutral
Formula: C8H6ClFO3
SMILES:   Clc1cc(OCC(O)=O)ccc1F
InChI:   InChI=1/C8H6ClFO3/c9-6-3-5(1-2-7(6)10)13-4-8(11)12/h1-3H,4H2,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.8641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.584 g/mol  logS: -2.46037  SlogP: 1.9425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112189  Sterimol/B1: 2.37379  Sterimol/B2: 2.37632  Sterimol/B3: 2.52545
  Sterimol/B4: 6.38744  Sterimol/L: 12.3853 
 
 Surface and Volume Properties
  Accessible surface: 368.512  Positive charged surface: 162.98  Negative charged surface: 205.532  Volume: 162
  Hydrophobic surface: 257.193  Hydrophilic surface: 111.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00255840
ASINEX-ZINC01706135