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PUBCHEM-ZINC02140973

 MMsINC code: MMs02875988
Type: Neutral
Formula: C5H10Cl2O
SMILES:   ClCC(CO)(CCl)C
InChI:   InChI=1/C5H10Cl2O/c1-5(2-6,3-7)4-8/h8H,2-4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.5917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.04 g/mol  logS: -1.19666  SlogP: 1.4626  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.58521  Sterimol/B1: 2.1659  Sterimol/B2: 2.91556  Sterimol/B3: 3.84508
  Sterimol/B4: 6.14242  Sterimol/L: 9.357 
 
 Surface and Volume Properties
  Accessible surface: 310.481  Positive charged surface: 169.254  Negative charged surface: 141.227  Volume: 137
  Hydrophobic surface: 136.028  Hydrophilic surface: 174.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.