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


PUBCHEM-ZINC02545370

 MMsINC code: MMs02898594
Type: Neutral
Formula: C6H12O2
SMILES:   O1C(CCC)C1CO
InChI:   InChI=1/C6H12O2/c1-2-3-5-6(4-7)8-5/h5-7H,2-4H2,1H3/t5-,6+/m0/s1

Download   format file 
Drug Similarity  |  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)=12.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.16 g/mol  logS: -0.72368  SlogP: 0.5462  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0751691  Sterimol/B1: 2.12101  Sterimol/B2: 2.41002  Sterimol/B3: 2.98813
  Sterimol/B4: 4.28343  Sterimol/L: 11.0176 
 
 Surface and Volume Properties
  Accessible surface: 316.725  Positive charged surface: 221.041  Negative charged surface: 95.6846  Volume: 125.125
  Hydrophobic surface: 205.426  Hydrophilic surface: 111.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.