logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC01631227

 MMsINC code: MMs02276240
Type: Neutral
Formula: C7H12O
SMILES:   O=C(CC)C=C(C)C
InChI:   InChI=1/C7H12O/c1-4-7(8)5-6(2)3/h5H,4H2,1-3H3

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=24.4588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.172 g/mol  logS: -1.28805  SlogP: 1.9317  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0543458  Sterimol/B1: 2.46145  Sterimol/B2: 2.58965  Sterimol/B3: 3.17466
  Sterimol/B4: 3.60524  Sterimol/L: 10.7082 
 
 Surface and Volume Properties
  Accessible surface: 320.46  Positive charged surface: 220.123  Negative charged surface: 100.337  Volume: 131.875
  Hydrophobic surface: 274.527  Hydrophilic surface: 45.933
 
 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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.