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KEYORGANICS-ZINC01398126

 MMsINC code: MMs02104633
Type: Neutral
Formula: C17H14ClNO2
SMILES:   Clc1cc(C)c(OCc2onc(c2)-c2ccccc2)cc1
InChI:   InChI=1/C17H14ClNO2/c1-12-9-14(18)7-8-17(12)20-11-15-10-16(19-21-15)13-5-3-2-4-6-13/h2-10H,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.757 g/mol  logS: -5.29237  SlogP: 5.14882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605705  Sterimol/B1: 2.14068  Sterimol/B2: 3.47032  Sterimol/B3: 4.47911
  Sterimol/B4: 6.25582  Sterimol/L: 18.5115 
 
 Surface and Volume Properties
  Accessible surface: 549.589  Positive charged surface: 263.235  Negative charged surface: 286.353  Volume: 281
  Hydrophobic surface: 514.041  Hydrophilic surface: 35.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.