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CHEMBRIDGE-ZINC00271036

 MMsINC code: MMs00599287
Type: Neutral
Formula: C7H2Cl3NO2
SMILES:   Clc1c(Cl)c2NC(Oc2cc1Cl)=O
InChI:   InChI=1/C7H2Cl3NO2/c8-2-1-3-6(5(10)4(2)9)11-7(12)13-3/h1H,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.457 g/mol  logS: -4.36523  SlogP: 3.5711  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.3848e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09804  Sterimol/B3: 2.55768
  Sterimol/B4: 6.52978  Sterimol/L: 11.1227 
 
 Surface and Volume Properties
  Accessible surface: 355.11  Positive charged surface: 105.3  Negative charged surface: 249.81  Volume: 164.75
  Hydrophobic surface: 251.07  Hydrophilic surface: 104.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.