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PUBCHEM-ZINC05822224

 MMsINC code: MMs03401225
Type: Neutral
Formula: C8H12O2
SMILES:   O1C(C=CC1=O)CCCC
InChI:   InChI=1/C8H12O2/c1-2-3-4-7-5-6-8(9)10-7/h5-7H,2-4H2,1H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.67156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.182 g/mol  logS: -2.21279  SlogP: 1.6582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803408  Sterimol/B1: 3.06515  Sterimol/B2: 3.12238  Sterimol/B3: 3.70877
  Sterimol/B4: 3.87381  Sterimol/L: 11.854 
 
 Surface and Volume Properties
  Accessible surface: 345.352  Positive charged surface: 225.623  Negative charged surface: 119.729  Volume: 147.75
  Hydrophobic surface: 236.129  Hydrophilic surface: 109.223
 
 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.