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PUBCHEM-ZINC00479876

 MMsINC code: MMs02689252
Type: Neutral
Formula: C10H11ClO4
SMILES:   Clc1cc(cc(OCC)c1OC)C(O)=O
InChI:   InChI=1/C10H11ClO4/c1-3-15-8-5-6(10(12)13)4-7(11)9(8)14-2/h4-5H,3H2,1-2H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.647 g/mol  logS: -2.51654  SlogP: 2.4455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463226  Sterimol/B1: 2.68107  Sterimol/B2: 2.69085  Sterimol/B3: 2.85854
  Sterimol/B4: 7.08171  Sterimol/L: 11.7035 
 
 Surface and Volume Properties
  Accessible surface: 428.88  Positive charged surface: 262.096  Negative charged surface: 166.785  Volume: 202.625
  Hydrophobic surface: 297.013  Hydrophilic surface: 131.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02689253
PUBCHEM-ZINC00479876