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


NCID-ZINC01707315

 MMsINC code: MMs02335557
Type: Neutral
Formula: C9H16O
SMILES:   O=C1CC(C(C)C)C(C1)C
InChI:   InChI=1/C9H16O/c1-6(2)9-5-8(10)4-7(9)3/h6-7,9H,4-5H2,1-3H3/t7-,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)=42.9891 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: 0.218481  Sterimol/B1: 2.22079  Sterimol/B2: 2.39449  Sterimol/B3: 3.75622
  Sterimol/B4: 5.69677  Sterimol/L: 9.35967 
 
 Surface and Volume Properties
  Accessible surface: 335.156  Positive charged surface: 226.108  Negative charged surface: 109.049  Volume: 160.125
  Hydrophobic surface: 231.243  Hydrophilic surface: 103.913
 
 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.