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PUBCHEM-ZINC05387308

 MMsINC code: MMs03255275
Type: Neutral
Formula: C14H11ClN2O
SMILES:   Clc1cc(-c2[nH]c3cc(ccc3n2)C)c(O)cc1
InChI:   InChI=1/C14H11ClN2O/c1-8-2-4-11-12(6-8)17-14(16-11)10-7-9(15)3-5-13(10)18/h2-7,18H,1H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=49.0589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.708 g/mol  logS: -5.3365  SlogP: 3.89732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00583621  Sterimol/B1: 2.09891  Sterimol/B2: 2.50497  Sterimol/B3: 4.24687
  Sterimol/B4: 5.09842  Sterimol/L: 14.8789 
 
 Surface and Volume Properties
  Accessible surface: 470.512  Positive charged surface: 241.914  Negative charged surface: 228.598  Volume: 236.375
  Hydrophobic surface: 400.237  Hydrophilic surface: 70.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.