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ACROSORGANICS-ZINC02038108

 MMsINC code: MMs00012613
Type: Neutral
Formula: C4H7ClO
SMILES:   ClC(C(=O)C)C
InChI:   InChI=1/C4H7ClO/c1-3(5)4(2)6/h3H,1-2H3/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.1176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 106.552 g/mol  logS: -1.02174  SlogP: 1.6226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.295724  Sterimol/B1: 2.23835  Sterimol/B2: 3.09822  Sterimol/B3: 3.82113
  Sterimol/B4: 4.25835  Sterimol/L: 8.12356 
 
 Surface and Volume Properties
  Accessible surface: 265.584  Positive charged surface: 131.741  Negative charged surface: 133.842  Volume: 99.75
  Hydrophobic surface: 143.328  Hydrophilic surface: 122.256
 
 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.