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PUBCHEM-ZINC03101775

 MMsINC code: MMs02993877
Type: Neutral
Formula: C9H9ClO3
SMILES:   Clc1cc(cc(C(O)=O)c1OC)C
InChI:   InChI=1/C9H9ClO3/c1-5-3-6(9(11)12)8(13-2)7(10)4-5/h3-4H,1-2H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.4511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.621 g/mol  logS: -2.61287  SlogP: 2.35522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508046  Sterimol/B1: 2.34554  Sterimol/B2: 2.99237  Sterimol/B3: 5.08223
  Sterimol/B4: 5.36958  Sterimol/L: 10.8364 
 
 Surface and Volume Properties
  Accessible surface: 371.323  Positive charged surface: 214.504  Negative charged surface: 156.819  Volume: 176.375
  Hydrophobic surface: 280.867  Hydrophilic surface: 90.456
 
 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


MMs02993878
PUBCHEM-ZINC03101775