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PUBCHEM-ZINC04705228

 MMsINC code: MMs03161379
Type: Ionized
Formula: C11H12ClO4-
SMILES:   Clc1cc(cc(OCC)c1OCC)C(=O)[O-]
InChI:   InChI=1/C11H13ClO4/c1-3-15-9-6-7(11(13)14)5-8(12)10(9)16-4-2/h5-6H,3-4H2,1-2H3,(H,13,14)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.666 g/mol  logS: -3.1042  SlogP: 1.5009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556331  Sterimol/B1: 2.5338  Sterimol/B2: 2.69749  Sterimol/B3: 2.80727
  Sterimol/B4: 9.2579  Sterimol/L: 12.3776 
 
 Surface and Volume Properties
  Accessible surface: 456.986  Positive charged surface: 245.606  Negative charged surface: 211.38  Volume: 218.25
  Hydrophobic surface: 312.009  Hydrophilic surface: 144.977
 
 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:


MMs03161378
PUBCHEM-ZINC04705228