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


NCID-ZINC05757333

 MMsINC code: MMs02493976
Type: Neutral
Formula: C10H16O2
SMILES:   OC1C2CCC(=O)C(C1)C2(C)C
InChI:   InChI=1/C10H16O2/c1-10(2)6-3-4-8(11)7(10)5-9(6)12/h6-7,9,12H,3-5H2,1-2H3/t6-,7-,9-/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)=64.6142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.236 g/mol  logS: -1.36751  SlogP: 1.3725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.490594  Sterimol/B1: 2.63771  Sterimol/B2: 3.36734  Sterimol/B3: 4.23886
  Sterimol/B4: 4.95582  Sterimol/L: 8.61136 
 
 Surface and Volume Properties
  Accessible surface: 336.238  Positive charged surface: 233.218  Negative charged surface: 103.021  Volume: 171.125
  Hydrophobic surface: 226.967  Hydrophilic surface: 109.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.