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PUBCHEM-ZINC03750729

 MMsINC code: MMs03069957
Type: Ionized
Formula: C10H10ClO3-
SMILES:   Clc1cc(ccc1OCC)CC(=O)[O-]
InChI:   InChI=1/C10H11ClO3/c1-2-14-9-4-3-7(5-8(9)11)6-10(12)13/h3-5H,2,6H2,1H3,(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.64 g/mol  logS: -2.78808  SlogP: 1.03107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477138  Sterimol/B1: 2.82335  Sterimol/B2: 3.1507  Sterimol/B3: 3.57377
  Sterimol/B4: 5.1096  Sterimol/L: 12.9386 
 
 Surface and Volume Properties
  Accessible surface: 414.887  Positive charged surface: 206.239  Negative charged surface: 208.648  Volume: 190.625
  Hydrophobic surface: 302.933  Hydrophilic surface: 111.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03069956
PUBCHEM-ZINC03750729