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PUBCHEM-ZINC05648558

 MMsINC code: MMs03335024
Type: Neutral
Formula: C7H12O2
SMILES:   OC(\C=C/C=O)CCC
InChI:   InChI=1/C7H12O2/c1-2-4-7(9)5-3-6-8/h3,5-7,9H,2,4H2,1H3/b5-3-/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.6273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.171 g/mol  logS: -0.97057  SlogP: 0.9025  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.132803  Sterimol/B1: 2.37275  Sterimol/B2: 3.16251  Sterimol/B3: 3.75143
  Sterimol/B4: 3.85547  Sterimol/L: 11.0488 
 
 Surface and Volume Properties
  Accessible surface: 334.057  Positive charged surface: 216.564  Negative charged surface: 117.493  Volume: 139.875
  Hydrophobic surface: 192.662  Hydrophilic surface: 141.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.