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NANOSIN-ZINC01504196

 MMsINC code: MMs02194498
Type: Neutral
Formula: C12H8Cl3NO
SMILES:   Clc1c(Oc2ccc(N)cc2Cl)cccc1Cl
InChI:   InChI=1/C12H8Cl3NO/c13-8-2-1-3-11(12(8)15)17-10-5-4-7(16)6-9(10)14/h1-6H,16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.561 g/mol  logS: -5.09134  SlogP: 5.0213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127443  Sterimol/B1: 2.41925  Sterimol/B2: 3.73798  Sterimol/B3: 5.28172
  Sterimol/B4: 5.94937  Sterimol/L: 12.8338 
 
 Surface and Volume Properties
  Accessible surface: 459.594  Positive charged surface: 181.714  Negative charged surface: 277.88  Volume: 233
  Hydrophobic surface: 398.466  Hydrophilic surface: 61.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.