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


NCID-ZINC01584441

 MMsINC code: MMs02241103
Type: Neutral
Formula: C7H11NO
SMILES:   O=C1C2NC(CC1)CC2
InChI:   InChI=1/C7H11NO/c9-7-4-2-5-1-3-6(7)8-5/h5-6,8H,1-4H2/t5-,6+/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)=27.9292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.171 g/mol  logS: -0.47374  SlogP: 0.4699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.516703  Sterimol/B1: 2.36744  Sterimol/B2: 2.66367  Sterimol/B3: 4.21644
  Sterimol/B4: 5.29047  Sterimol/L: 7.99516 
 
 Surface and Volume Properties
  Accessible surface: 291.448  Positive charged surface: 209.607  Negative charged surface: 81.8411  Volume: 127.125
  Hydrophobic surface: 213.198  Hydrophilic surface: 78.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02241104
NCID-ZINC01584441