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


NCID-ZINC01680723

 MMsINC code: MMs02314836
Type: Ionized
Formula: C10H14NO2+
SMILES:   O(C)c1cc2CC([NH3+])C(O)c2cc1
InChI:   InChI=1/C10H13NO2/c1-13-7-2-3-8-6(4-7)5-9(11)10(8)12/h2-4,9-10,12H,5,11H2,1H3/p+1/t9-,10+/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)=49.9785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.227 g/mol  logS: -1.05712  SlogP: -0.00933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527659  Sterimol/B1: 2.6852  Sterimol/B2: 3.20459  Sterimol/B3: 3.51789
  Sterimol/B4: 4.385  Sterimol/L: 12.7415 
 
 Surface and Volume Properties
  Accessible surface: 387.6  Positive charged surface: 307.634  Negative charged surface: 79.9652  Volume: 181.875
  Hydrophobic surface: 275.622  Hydrophilic surface: 111.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs02314835
NCID-ZINC01680723