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PUBCHEM-ZINC00479876

 MMsINC code: MMs02689253
Type: Ionized
Formula: C10H10ClO4-
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)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.639 g/mol  logS: -2.77699  SlogP: 1.1108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554972  Sterimol/B1: 2.69963  Sterimol/B2: 2.82365  Sterimol/B3: 4.15442
  Sterimol/B4: 6.38994  Sterimol/L: 11.686 
 
 Surface and Volume Properties
  Accessible surface: 420.351  Positive charged surface: 227.002  Negative charged surface: 193.349  Volume: 199.5
  Hydrophobic surface: 295.857  Hydrophilic surface: 124.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02689252
PUBCHEM-ZINC00479876