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ENAMINE-ZINC05128582

 MMsINC code: MMs01591311
Type: Neutral
Formula: C15H11ClN2O2
SMILES:   Clc1cc(cc(OC)c1O)\C=C(/C#N)\c1ncccc1
InChI:   InChI=1/C15H11ClN2O2/c1-20-14-8-10(7-12(16)15(14)19)6-11(9-17)13-4-2-3-5-18-13/h2-8,19H,1H3/b11-6+

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Potential Energy
Epot(MMFF94)=86.3179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.718 g/mol  logS: -3.33662  SlogP: 3.51338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339005  Sterimol/B1: 2.04129  Sterimol/B2: 2.81025  Sterimol/B3: 3.37185
  Sterimol/B4: 8.14665  Sterimol/L: 14.5027 
 
 Surface and Volume Properties
  Accessible surface: 509.104  Positive charged surface: 294.28  Negative charged surface: 214.824  Volume: 260.75
  Hydrophobic surface: 392.849  Hydrophilic surface: 116.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.