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


PUBCHEM-ZINC05471488

 MMsINC code: MMs03279209
Type: Ionized
Formula: C13H12NO2-
SMILES:   O=C([O-])c1[nH]c(cc1)-c1ccc(cc1)CC
InChI:   InChI=1/C13H13NO2/c1-2-9-3-5-10(6-4-9)11-7-8-12(14-11)13(15)16/h3-8,14H,2H2,1H3,(H,15,16)/p-1

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)=23.5507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.244 g/mol  logS: -3.59519  SlogP: 1.60757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380274  Sterimol/B1: 2.32111  Sterimol/B2: 3.69302  Sterimol/B3: 3.73145
  Sterimol/B4: 4.47602  Sterimol/L: 15.1426 
 
 Surface and Volume Properties
  Accessible surface: 441.292  Positive charged surface: 231.838  Negative charged surface: 209.455  Volume: 212.375
  Hydrophobic surface: 298.598  Hydrophilic surface: 142.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  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:  
   
Parent related molecule:


MMs03279208
PUBCHEM-ZINC05471488