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


NCID-ZINC01577206

 MMsINC code: MMs02235501
Type: Neutral
Formula: C7H16O2
SMILES:   O(CC(O)C)CCCC
InChI:   InChI=1/C7H16O2/c1-3-4-5-9-6-7(2)8/h7-8H,3-6H2,1-2H3/t7-/m1/s1

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)=16.9463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.203 g/mol  logS: -0.90205  SlogP: 1.1839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056741  Sterimol/B1: 2.80052  Sterimol/B2: 2.98198  Sterimol/B3: 3.16763
  Sterimol/B4: 3.2538  Sterimol/L: 13.3173 
 
 Surface and Volume Properties
  Accessible surface: 372.311  Positive charged surface: 291.658  Negative charged surface: 80.6527  Volume: 152.75
  Hydrophobic surface: 274.54  Hydrophilic surface: 97.771
 
 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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.