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PUBCHEM-ZINC03750733

 MMsINC code: MMs03069963
Type: Ionized
Formula: C9H8ClO3-
SMILES:   Clc1cc(OC)ccc1CC(=O)[O-]
InChI:   InChI=1/C9H9ClO3/c1-13-7-3-2-6(4-9(11)12)8(10)5-7/h2-3,5H,4H2,1H3,(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.7827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.613 g/mol  logS: -2.46087  SlogP: 0.64097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061585  Sterimol/B1: 2.88433  Sterimol/B2: 3.12981  Sterimol/B3: 4.19855
  Sterimol/B4: 4.64772  Sterimol/L: 11.8824 
 
 Surface and Volume Properties
  Accessible surface: 380.199  Positive charged surface: 193.146  Negative charged surface: 187.053  Volume: 173.75
  Hydrophobic surface: 285.968  Hydrophilic surface: 94.231
 
 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:


MMs03069962
PUBCHEM-ZINC03750733