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


PUBCHEM-ZINC05090810

 MMsINC code: MMs03198143
Type: Neutral
Formula: C12H18N2O2
SMILES:   O1CCN(CC1)Cc1cc([nH+]c(C)c1[O-])C
InChI:   InChI=1/C12H18N2O2/c1-9-7-11(12(15)10(2)13-9)8-14-3-5-16-6-4-14/h7,15H,3-6,8H2,1-2H3

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)=66.2182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.288 g/mol  logS: -0.79056  SlogP: 1.35994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14065  Sterimol/B1: 2.34134  Sterimol/B2: 3.65181  Sterimol/B3: 3.73375
  Sterimol/B4: 6.98975  Sterimol/L: 12.1895 
 
 Surface and Volume Properties
  Accessible surface: 449.081  Positive charged surface: 348.72  Negative charged surface: 100.361  Volume: 225.125
  Hydrophobic surface: 379.648  Hydrophilic surface: 69.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 1
  Chiral centers: 0
 
 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


MMs03198144
PUBCHEM-ZINC05090810