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IBS-ZINC00494995

 MMsINC code: MMs01739548
Type: Neutral
Formula: C7H6Cl3NO
SMILES:   ClC(Cl)(Cl)C(O)c1ccncc1
InChI:   InChI=1/C7H6Cl3NO/c8-7(9,10)6(12)5-1-3-11-4-2-5/h1-4,6,12H/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.49 g/mol  logS: -2.30552  SlogP: 3.0006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167128  Sterimol/B1: 2.49228  Sterimol/B2: 2.94692  Sterimol/B3: 4.07849
  Sterimol/B4: 4.94579  Sterimol/L: 10.5774 
 
 Surface and Volume Properties
  Accessible surface: 354.669  Positive charged surface: 147.33  Negative charged surface: 207.339  Volume: 172.5
  Hydrophobic surface: 150.154  Hydrophilic surface: 204.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.