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NCID-ZINC01599858

 MMsINC code: MMs02253063
Type: Neutral
Formula: C8H7ClO2
SMILES:   Clc1cc(C(O)=O)c(cc1)C
InChI:   InChI=1/C8H7ClO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.1644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.595 g/mol  logS: -2.56249  SlogP: 2.34662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241352  Sterimol/B1: 2.10614  Sterimol/B2: 2.40353  Sterimol/B3: 2.50659
  Sterimol/B4: 6.2845  Sterimol/L: 9.63845 
 
 Surface and Volume Properties
  Accessible surface: 336.837  Positive charged surface: 157.099  Negative charged surface: 179.738  Volume: 149.375
  Hydrophobic surface: 251.611  Hydrophilic surface: 85.226
 
 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


MMs02253064
NCID-ZINC01599858