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


NCID-ZINC01571248

 MMsINC code: MMs02231413
Type: Neutral
Formula: C9H14O
SMILES:   O=C1C2C(CCC1)CCC2
InChI:   InChI=1/C9H14O/c10-9-6-2-4-7-3-1-5-8(7)9/h7-8H,1-6H2/t7-,8+/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)=20.0481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.21 g/mol  logS: -1.8835  SlogP: 2.1557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167953  Sterimol/B1: 2.75024  Sterimol/B2: 3.10854  Sterimol/B3: 3.83961
  Sterimol/B4: 4.35655  Sterimol/L: 9.43624 
 
 Surface and Volume Properties
  Accessible surface: 323.35  Positive charged surface: 242.047  Negative charged surface: 81.3034  Volume: 149.875
  Hydrophobic surface: 285.412  Hydrophilic surface: 37.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.