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PUBCHEM-ZINC05767025

 MMsINC code: MMs03379938
Type: Neutral
Formula: C8H12O2
SMILES:   O1C(CCC=C1C)C(=O)C
InChI:   InChI=1/C8H12O2/c1-6-4-3-5-8(10-6)7(2)9/h4,8H,3,5H2,1-2H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.182 g/mol  logS: -0.76137  SlogP: 1.6582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938003  Sterimol/B1: 2.44992  Sterimol/B2: 2.7106  Sterimol/B3: 3.09598
  Sterimol/B4: 5.48959  Sterimol/L: 10.6778 
 
 Surface and Volume Properties
  Accessible surface: 340.842  Positive charged surface: 220.432  Negative charged surface: 120.411  Volume: 145.625
  Hydrophobic surface: 280.694  Hydrophilic surface: 60.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.