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NCID-ZINC01763570

 MMsINC code: MMs02368582
Type: Neutral
Formula: C8H4Cl2O2
SMILES:   ClC1(Cl)OC(=O)c2c1cccc2
InChI:   InChI=1/C8H4Cl2O2/c9-8(10)6-4-2-1-3-5(6)7(11)12-8/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.8447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.024 g/mol  logS: -3.53149  SlogP: 2.7564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768461  Sterimol/B1: 3.51989  Sterimol/B2: 3.52327  Sterimol/B3: 4.17508
  Sterimol/B4: 4.33324  Sterimol/L: 9.23097 
 
 Surface and Volume Properties
  Accessible surface: 349.329  Positive charged surface: 104.326  Negative charged surface: 245.003  Volume: 157.25
  Hydrophobic surface: 156.307  Hydrophilic surface: 193.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.