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


NCID-ZINC01762132

 MMsINC code: MMs02367950
Type: Neutral
Formula: C12H20O3
SMILES:   O=C1CCCC1CCCCCCC(O)=O
InChI:   InChI=1/C12H20O3/c13-11-8-5-7-10(11)6-3-1-2-4-9-12(14)15/h10H,1-9H2,(H,14,15)/t10-/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)=9.33198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.289 g/mol  logS: -1.93963  SlogP: 2.7808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423377  Sterimol/B1: 3.1614  Sterimol/B2: 3.20049  Sterimol/B3: 3.26067
  Sterimol/B4: 3.93642  Sterimol/L: 16.5801 
 
 Surface and Volume Properties
  Accessible surface: 474.473  Positive charged surface: 344.932  Negative charged surface: 129.541  Volume: 221.625
  Hydrophobic surface: 338.859  Hydrophilic surface: 135.614
 
 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


MMs02367951
NCID-ZINC01762132