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


NCID-ZINC01598149

 MMsINC code: MMs02251813
Type: Neutral
Formula: C8H13NO
SMILES:   O=C(N)C1C2CC(C1)CC2
InChI:   InChI=1/C8H13NO/c9-8(10)7-4-5-1-2-6(7)3-5/h5-7H,1-4H2,(H2,9,10)/t5-,6+,7-/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)=34.6015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.198 g/mol  logS: -2.1368  SlogP: 0.9079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.392843  Sterimol/B1: 2.62861  Sterimol/B2: 2.70641  Sterimol/B3: 4.30089
  Sterimol/B4: 4.80135  Sterimol/L: 9.16196 
 
 Surface and Volume Properties
  Accessible surface: 315.639  Positive charged surface: 235.537  Negative charged surface: 80.1024  Volume: 143.5
  Hydrophobic surface: 226.138  Hydrophilic surface: 89.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.