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ACROSORGANICS-ZINC04262242

 MMsINC code: MMs00017352
Type: Neutral
Formula: C3H4Cl2O
SMILES:   ClC(C(Cl)=O)C
InChI:   InChI=1/C3H4Cl2O/c1-2(4)3(5)6/h2H,1H3/t2-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.3014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.97 g/mol  logS: -1.83562  SlogP: 2.0645  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.309576  Sterimol/B1: 2.54555  Sterimol/B2: 2.63612  Sterimol/B3: 3.34206
  Sterimol/B4: 4.18407  Sterimol/L: 8.31539 
 
 Surface and Volume Properties
  Accessible surface: 264.691  Positive charged surface: 76.4111  Negative charged surface: 188.28  Volume: 97.75
  Hydrophobic surface: 70.5794  Hydrophilic surface: 194.1116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.