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ASINEX-ZINC00290646

 MMsINC code: MMs00110478
Type: Neutral
Formula: C11H8ClNO2
SMILES:   Clc1ccc(NC(=O)c2occc2)cc1
InChI:   InChI=1/C11H8ClNO2/c12-8-3-5-9(6-4-8)13-11(14)10-2-1-7-15-10/h1-7H,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.3525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.643 g/mol  logS: -3.84073  SlogP: 3.1853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137064  Sterimol/B1: 2.27716  Sterimol/B2: 2.67675  Sterimol/B3: 3.40923
  Sterimol/B4: 4.09091  Sterimol/L: 14.8461 
 
 Surface and Volume Properties
  Accessible surface: 418.041  Positive charged surface: 180.962  Negative charged surface: 237.08  Volume: 194.75
  Hydrophobic surface: 364.964  Hydrophilic surface: 53.077
 
 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.