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ACROSORGANICS-ZINC03581485

MMsINC code: MMs00015017

Type: Neutral
Formula: C6H8O
SMILES:   O=C1CCCC=C1
InChI:   InChI=1/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=5.8709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 96.129 g/mol  logS: -0.85561  SlogP: 1.2956  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.217736  Sterimol/B1: 2.54453  Sterimol/B2: 2.55843  Sterimol/B3: 3.27117
  Sterimol/B4: 5.30332  Sterimol/L: 7.60708 
 
 Surface and Volume Properties
  Accessible surface: 260.598  Positive charged surface: 164.149  Negative charged surface: 96.4488  Volume: 102.875
  Hydrophobic surface: 199.612  Hydrophilic surface: 60.986
 
 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.