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


CHEMBRIDGE-ZINC03683933

 MMsINC code: MMs00754494
Type: Neutral
Formula: C10H13NO2
SMILES:   O1c2c(OCC1C(N)C)cccc2
InChI:   InChI=1/C10H13NO2/c1-7(11)10-6-12-8-4-2-3-5-9(8)13-10/h2-5,7,10H,6,11H2,1H3/t7-,10-/m0/s1

Download   format file 
Drug Similarity  |  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)=46.9779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.219 g/mol  logS: -1.65305  SlogP: 1.1736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905578  Sterimol/B1: 2.57194  Sterimol/B2: 2.87763  Sterimol/B3: 4.05787
  Sterimol/B4: 5.18461  Sterimol/L: 11.9359 
 
 Surface and Volume Properties
  Accessible surface: 377.326  Positive charged surface: 263.59  Negative charged surface: 113.735  Volume: 179.25
  Hydrophobic surface: 295.259  Hydrophilic surface: 82.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00754495
CHEMBRIDGE-ZINC03683933