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APOLLO-ZINC00132423

 MMsINC code: MMs00043330
Type: Neutral
Formula: C9H9ClO4
SMILES:   Clc1c(OC)c(OC)ccc1C(O)=O
InChI:   InChI=1/C9H9ClO4/c1-13-6-4-3-5(9(11)12)7(10)8(6)14-2/h3-4H,1-2H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.62 g/mol  logS: -2.18933  SlogP: 2.0554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401102  Sterimol/B1: 2.1879  Sterimol/B2: 2.56056  Sterimol/B3: 2.63245
  Sterimol/B4: 6.84379  Sterimol/L: 11.7163 
 
 Surface and Volume Properties
  Accessible surface: 391.666  Positive charged surface: 262.204  Negative charged surface: 129.462  Volume: 182.375
  Hydrophobic surface: 289.666  Hydrophilic surface: 102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00043331
APOLLO-ZINC00132423