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


NCID-ZINC01744428

 MMsINC code: MMs02360271
Type: Neutral
Formula: C9H14O3
SMILES:   O=C1CCC(=O)CC1CC(O)C
InChI:   InChI=1/C9H14O3/c1-6(10)4-7-5-8(11)2-3-9(7)12/h6-7,10H,2-5H2,1H3/t6-,7-/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)=19.4732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.208 g/mol  logS: -0.13076  SlogP: 0.6956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12201  Sterimol/B1: 2.56472  Sterimol/B2: 3.80354  Sterimol/B3: 3.92342
  Sterimol/B4: 4.42191  Sterimol/L: 11.3676 
 
 Surface and Volume Properties
  Accessible surface: 367.967  Positive charged surface: 240.915  Negative charged surface: 127.052  Volume: 167.75
  Hydrophobic surface: 224.949  Hydrophilic surface: 143.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.