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


IBS-ZINC04833897

 MMsINC code: MMs01899522
Type: Neutral
Formula: C9H16O2
SMILES:   OC(=O)C1CCC(CC1C)C
InChI:   InChI=1/C9H16O2/c1-6-3-4-8(9(10)11)7(2)5-6/h6-8H,3-5H2,1-2H3,(H,10,11)/t6-,7-,8+/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)=19.5061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.225 g/mol  logS: -2.47134  SlogP: 2.1433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.293738  Sterimol/B1: 2.38675  Sterimol/B2: 3.73528  Sterimol/B3: 4.23728
  Sterimol/B4: 4.5746  Sterimol/L: 10.2495 
 
 Surface and Volume Properties
  Accessible surface: 343.025  Positive charged surface: 246.295  Negative charged surface: 96.7297  Volume: 164.25
  Hydrophobic surface: 227.946  Hydrophilic surface: 115.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01899523
IBS-ZINC04833897