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ACROSORGANICS-ZINC02579172

 MMsINC code: MMs00014762
Type: Neutral
Formula: C7H12O
SMILES:   OCCC#CCCC
InChI:   InChI=1/C7H12O/c1-2-3-4-5-6-7-8/h8H,2-3,6-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.69259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.172 g/mol  logS: -1.54941  SlogP: 1.17231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404718  Sterimol/B1: 2.37518  Sterimol/B2: 2.37591  Sterimol/B3: 2.71945
  Sterimol/B4: 2.93232  Sterimol/L: 12.7713 
 
 Surface and Volume Properties
  Accessible surface: 346.662  Positive charged surface: 263.365  Negative charged surface: 83.2972  Volume: 135.5
  Hydrophobic surface: 236.518  Hydrophilic surface: 110.144
 
 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.