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PUBCHEM-ZINC03704602

 MMsINC code: MMs03050662
Type: Neutral
Formula: C16H13ClN2O2
SMILES:   Clc1cc(-c2noc(N)c2)c(OCc2ccccc2)cc1
InChI:   InChI=1/C16H13ClN2O2/c17-12-6-7-15(20-10-11-4-2-1-3-5-11)13(8-12)14-9-16(18)21-19-14/h1-9H,10,18H2

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Potential Energy
Epot(MMFF94)=80.9301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.745 g/mol  logS: -5.01112  SlogP: 4.4226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727546  Sterimol/B1: 3.61703  Sterimol/B2: 3.62034  Sterimol/B3: 5.18801
  Sterimol/B4: 7.08679  Sterimol/L: 14.0889 
 
 Surface and Volume Properties
  Accessible surface: 537.449  Positive charged surface: 276.613  Negative charged surface: 260.835  Volume: 273.875
  Hydrophobic surface: 427.18  Hydrophilic surface: 110.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.