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


NCID-ZINC01686346

 MMsINC code: MMs02319265
Type: Neutral
Formula: C7H12O3
SMILES:   OC1(CCCC1)C(OC)=O
InChI:   InChI=1/C7H12O3/c1-10-6(8)7(9)4-2-3-5-7/h9H,2-5H2,1H3

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)=34.0639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.17 g/mol  logS: -0.75209  SlogP: 0.4645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147552  Sterimol/B1: 2.9242  Sterimol/B2: 3.42605  Sterimol/B3: 3.53519
  Sterimol/B4: 3.66867  Sterimol/L: 10.5208 
 
 Surface and Volume Properties
  Accessible surface: 333  Positive charged surface: 256.633  Negative charged surface: 76.3665  Volume: 142.875
  Hydrophobic surface: 265.003  Hydrophilic surface: 67.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.