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


NCID-ZINC01687985

 MMsINC code: MMs02320607
Type: Neutral
Formula: C9H16O3
SMILES:   OC1(CCCC1)C(OCCC)=O
InChI:   InChI=1/C9H16O3/c1-2-7-12-8(10)9(11)5-3-4-6-9/h11H,2-7H2,1H3

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)=31.8658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.224 g/mol  logS: -1.28107  SlogP: 1.2447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752962  Sterimol/B1: 2.9702  Sterimol/B2: 3.40425  Sterimol/B3: 3.52026
  Sterimol/B4: 3.62966  Sterimol/L: 13.0974 
 
 Surface and Volume Properties
  Accessible surface: 397.122  Positive charged surface: 294.512  Negative charged surface: 102.61  Volume: 178.75
  Hydrophobic surface: 309.343  Hydrophilic surface: 87.779
 
 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.