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


PUBCHEM-ZINC06036786

 MMsINC code: MMs03506695
Type: Ionized
Formula: C11H15N2O2+
SMILES:   Oc1cc2c([nH]cc2CC([NH3+])C)cc1O
InChI:   InChI=1/C11H14N2O2/c1-6(12)2-7-5-13-9-4-11(15)10(14)3-8(7)9/h3-6,13-15H,2,12H2,1H3/p+1/t6-/m1/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)=16.6458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.253 g/mol  logS: -0.98009  SlogP: 0.75197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08242  Sterimol/B1: 2.96679  Sterimol/B2: 3.48758  Sterimol/B3: 3.89572
  Sterimol/B4: 5.16595  Sterimol/L: 12.7163 
 
 Surface and Volume Properties
  Accessible surface: 414.242  Positive charged surface: 291.714  Negative charged surface: 119.901  Volume: 203.75
  Hydrophobic surface: 212.338  Hydrophilic surface: 201.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:  
   
Parent related molecule:


MMs03506694
PUBCHEM-ZINC06036786