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


NCID-ZINC04769153

 MMsINC code: MMs02401882
Type: Neutral
Formula: C9H16O
SMILES:   O=C(C)C1CCC(C)C1C
InChI:   InChI=1/C9H16O/c1-6-4-5-9(7(6)2)8(3)10/h6-7,9H,4-5H2,1-3H3/t6-,7-,9+/m1/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)=40.0125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.226 g/mol  logS: -2.29899  SlogP: 2.2576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209036  Sterimol/B1: 2.98011  Sterimol/B2: 3.20202  Sterimol/B3: 3.55426
  Sterimol/B4: 4.99725  Sterimol/L: 10.2548 
 
 Surface and Volume Properties
  Accessible surface: 332.428  Positive charged surface: 231.83  Negative charged surface: 100.598  Volume: 158.75
  Hydrophobic surface: 272.123  Hydrophilic surface: 60.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.