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PUBCHEM-ZINC02584127

 MMsINC code: MMs02904506
Type: Neutral
Formula: C10H11ClO3
SMILES:   Clc1cc(C(O)=O)c(OCCC)cc1
InChI:   InChI=1/C10H11ClO3/c1-2-5-14-9-4-3-7(11)6-8(9)10(12)13/h3-4,6H,2,5H2,1H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.648 g/mol  logS: -2.66793  SlogP: 2.827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233286  Sterimol/B1: 2.37689  Sterimol/B2: 2.38051  Sterimol/B3: 4.58659
  Sterimol/B4: 5.17639  Sterimol/L: 13.1896 
 
 Surface and Volume Properties
  Accessible surface: 420.189  Positive charged surface: 236.717  Negative charged surface: 183.472  Volume: 194.375
  Hydrophobic surface: 306.122  Hydrophilic surface: 114.067
 
 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


MMs02904507
PUBCHEM-ZINC02584127