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PUBCHEM-ZINC03750815

 MMsINC code: MMs03070036
Type: Neutral
Formula: C9H8Cl2O3
SMILES:   Clc1cc(Cl)cc(CC(O)=O)c1OC
InChI:   InChI=1/C9H8Cl2O3/c1-14-9-5(3-8(12)13)2-6(10)4-7(9)11/h2,4H,3H2,1H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.066 g/mol  logS: -2.93471  SlogP: 2.62907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166289  Sterimol/B1: 2.29133  Sterimol/B2: 2.4954  Sterimol/B3: 3.88683
  Sterimol/B4: 7.70683  Sterimol/L: 10.6098 
 
 Surface and Volume Properties
  Accessible surface: 402.191  Positive charged surface: 191.126  Negative charged surface: 211.065  Volume: 187.875
  Hydrophobic surface: 304.072  Hydrophilic surface: 98.119
 
 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


MMs03070037
PUBCHEM-ZINC03750815