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ASINEX-ZINC00029986

 MMsINC code: MMs00060055
Type: Neutral
Formula: C11H7Cl2NO2
SMILES:   Clc1c(NC(=O)c2occc2)cccc1Cl
InChI:   InChI=1/C11H7Cl2NO2/c12-7-3-1-4-8(10(7)13)14-11(15)9-5-2-6-16-9/h1-6H,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.088 g/mol  logS: -4.57502  SlogP: 3.8387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104359  Sterimol/B1: 2.15786  Sterimol/B2: 2.50517  Sterimol/B3: 2.73953
  Sterimol/B4: 6.30214  Sterimol/L: 13.9345 
 
 Surface and Volume Properties
  Accessible surface: 431.94  Positive charged surface: 163.667  Negative charged surface: 268.273  Volume: 210
  Hydrophobic surface: 386.662  Hydrophilic surface: 45.278
 
 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.