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PUBCHEM-ZINC00330998

 MMsINC code: MMs02656616
Type: Neutral
Formula: C7H7Cl2NO2
SMILES:   Clc1c(OC)c(Cl)cnc1OC
InChI:   InChI=1/C7H7Cl2NO2/c1-11-6-4(8)3-10-7(12-2)5(6)9/h3H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.044 g/mol  logS: -2.00734  SlogP: 2.4056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439711  Sterimol/B1: 2.3072  Sterimol/B2: 3.12822  Sterimol/B3: 3.73648
  Sterimol/B4: 5.39703  Sterimol/L: 11.4345 
 
 Surface and Volume Properties
  Accessible surface: 373.98  Positive charged surface: 236.035  Negative charged surface: 137.945  Volume: 168.625
  Hydrophobic surface: 343.948  Hydrophilic surface: 30.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.