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


PUBCHEM-ZINC05735711

 MMsINC code: MMs03365628
Type: Neutral
Formula: C9H16O3
SMILES:   O1C2(OCC1CO)CCCC2C
InChI:   InChI=1/C9H16O3/c1-7-3-2-4-9(7)11-6-8(5-10)12-9/h7-8,10H,2-6H2,1H3/t7-,8+,9-/m1/s1

Download   format file 
Drug Similarity  |  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)=51.7845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.224 g/mol  logS: -1.03577  SlogP: 0.9104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192192  Sterimol/B1: 2.21505  Sterimol/B2: 2.99111  Sterimol/B3: 3.92511
  Sterimol/B4: 6.02497  Sterimol/L: 10.7454 
 
 Surface and Volume Properties
  Accessible surface: 369.592  Positive charged surface: 291.227  Negative charged surface: 78.3653  Volume: 173.25
  Hydrophobic surface: 283.917  Hydrophilic surface: 85.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.