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ENAMINE-ZINC03369990

 MMsINC code: MMs01401185
Type: Neutral
Formula: C13H12ClNO2
SMILES:   Clc1cc(N)c(Oc2ccc(OC)cc2)cc1
InChI:   InChI=1/C13H12ClNO2/c1-16-10-3-5-11(6-4-10)17-13-7-2-9(14)8-12(13)15/h2-8H,15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.697 g/mol  logS: -3.67314  SlogP: 3.7231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732768  Sterimol/B1: 2.59669  Sterimol/B2: 4.2687  Sterimol/B3: 4.3425
  Sterimol/B4: 4.41714  Sterimol/L: 14.8412 
 
 Surface and Volume Properties
  Accessible surface: 461.136  Positive charged surface: 274.086  Negative charged surface: 187.051  Volume: 228.125
  Hydrophobic surface: 391.434  Hydrophilic surface: 69.702
 
 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.