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


NCID-ZINC05495691

 MMsINC code: MMs02467142
Type: Neutral
Formula: C9H16O4
SMILES:   OC1(CCC(O)CC1CC(O)=O)C
InChI:   InChI=1/C9H16O4/c1-9(13)3-2-7(10)4-6(9)5-8(11)12/h6-7,10,13H,2-5H2,1H3,(H,11,12)/t6-,7-,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)=37.0744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.223 g/mol  logS: -0.22091  SlogP: 0.3731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231889  Sterimol/B1: 2.24654  Sterimol/B2: 2.32862  Sterimol/B3: 4.151
  Sterimol/B4: 5.84275  Sterimol/L: 10.9038 
 
 Surface and Volume Properties
  Accessible surface: 366.983  Positive charged surface: 256.811  Negative charged surface: 110.172  Volume: 177.625
  Hydrophobic surface: 180.103  Hydrophilic surface: 186.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02467143
NCID-ZINC05495691