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


NCID-ZINC05105708

 MMsINC code: MMs02441964
Type: Neutral
Formula: C8H12O3
SMILES:   OC1CCC(=CCC1)C(O)=O
InChI:   InChI=1/C8H12O3/c9-7-3-1-2-6(4-5-7)8(10)11/h2,7,9H,1,3-5H2,(H,10,11)/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)=19.5191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.181 g/mol  logS: -0.21547  SlogP: 0.9323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155435  Sterimol/B1: 2.52857  Sterimol/B2: 2.70416  Sterimol/B3: 3.44181
  Sterimol/B4: 5.53971  Sterimol/L: 10.503 
 
 Surface and Volume Properties
  Accessible surface: 333.064  Positive charged surface: 222.396  Negative charged surface: 110.668  Volume: 150
  Hydrophobic surface: 180.364  Hydrophilic surface: 152.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02441965
NCID-ZINC05105708