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ASINEX-ZINC00123105

 MMsINC code: MMs00078746
Type: Neutral
Formula: C11H9ClN2O2
SMILES:   Clc1cc(N)ccc1NC(=O)c1occc1
InChI:   InChI=1/C11H9ClN2O2/c12-8-6-7(13)3-4-9(8)14-11(15)10-2-1-5-16-10/h1-6H,13H2,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.658 g/mol  logS: -3.56161  SlogP: 2.7675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115654  Sterimol/B1: 2.27728  Sterimol/B2: 2.7155  Sterimol/B3: 3.27982
  Sterimol/B4: 5.36825  Sterimol/L: 14.413 
 
 Surface and Volume Properties
  Accessible surface: 427.813  Positive charged surface: 209.342  Negative charged surface: 218.471  Volume: 205.375
  Hydrophobic surface: 320.657  Hydrophilic surface: 107.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.