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


NCID-ZINC01575589

 MMsINC code: MMs02234367
Type: Neutral
Formula: C7H12O
SMILES:   O=C1C(CCC1C)C
InChI:   InChI=1/C7H12O/c1-5-3-4-6(2)7(5)8/h5-6H,3-4H2,1-2H3/t5-,6+

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)=16.7121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.172 g/mol  logS: -0.64165  SlogP: 1.6215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185687  Sterimol/B1: 2.5219  Sterimol/B2: 3.2579  Sterimol/B3: 3.41385
  Sterimol/B4: 4.29003  Sterimol/L: 9.3981 
 
 Surface and Volume Properties
  Accessible surface: 296.897  Positive charged surface: 214.014  Negative charged surface: 82.8826  Volume: 126.25
  Hydrophobic surface: 222.71  Hydrophilic surface: 74.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.