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


PUBCHEM-ZINC05426068

 MMsINC code: MMs03266812
Type: Neutral
Formula: C7H12O3
SMILES:   O1CC(CC1)CCC(O)=O
InChI:   InChI=1/C7H12O3/c8-7(9)2-1-6-3-4-10-5-6/h6H,1-5H2,(H,8,9)/t6-/m0/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)=10.5816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.17 g/mol  logS: -0.23965  SlogP: 0.8877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938733  Sterimol/B1: 2.21473  Sterimol/B2: 2.90568  Sterimol/B3: 2.96214
  Sterimol/B4: 4.58999  Sterimol/L: 11.5614 
 
 Surface and Volume Properties
  Accessible surface: 330.545  Positive charged surface: 251.784  Negative charged surface: 78.7605  Volume: 142.875
  Hydrophobic surface: 217.207  Hydrophilic surface: 113.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03266813
PUBCHEM-ZINC05426068