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NCID-ZINC01641054

 MMsINC code: MMs02283082
Type: Neutral
Formula: C3H3Cl3O
SMILES:   ClC(Cl)(Cl)C(=O)C
InChI:   InChI=1/C3H3Cl3O/c1-2(7)3(4,5)6/h1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.1432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.415 g/mol  logS: -2.33701  SlogP: 2.3655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.26045  Sterimol/B1: 3.14892  Sterimol/B2: 3.51565  Sterimol/B3: 3.51676
  Sterimol/B4: 3.67285  Sterimol/L: 8.2829 
 
 Surface and Volume Properties
  Accessible surface: 283.377  Positive charged surface: 57.2639  Negative charged surface: 226.113  Volume: 112.75
  Hydrophobic surface: 72.1134  Hydrophilic surface: 211.2636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.