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PUBCHEM-ZINC06008967

 MMsINC code: MMs03487383
Type: Ionized
Formula: C11H12ClO3-
SMILES:   Clc1ccc(cc1OC(C(=O)[O-])(C)C)C
InChI:   InChI=1/C11H13ClO3/c1-7-4-5-8(12)9(6-7)15-11(2,3)10(13)14/h4-6H,1-3H3,(H,13,14)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.667 g/mol  logS: -3.55418  SlogP: 1.55572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127242  Sterimol/B1: 2.40845  Sterimol/B2: 3.64699  Sterimol/B3: 4.17449
  Sterimol/B4: 7.3596  Sterimol/L: 11.3334 
 
 Surface and Volume Properties
  Accessible surface: 424.94  Positive charged surface: 207.447  Negative charged surface: 217.493  Volume: 209.875
  Hydrophobic surface: 325.687  Hydrophilic surface: 99.253
 
 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:


MMs03487382
PUBCHEM-ZINC06008967