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


ACDBLOCKS-ZINC02582689

 MMsINC code: MMs00001106
Type: Ionized
Formula: C13H14NO2-
SMILES:   O=C([O-])Cc1c2cc(ccc2[nH]c1C)CC
InChI:   InChI=1/C13H15NO2/c1-3-9-4-5-12-11(6-9)10(7-13(15)16)8(2)14-12/h4-6,14H,3,7H2,1-2H3,(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)=33.5683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.26 g/mol  logS: -3.26863  SlogP: 1.33106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664572  Sterimol/B1: 2.57003  Sterimol/B2: 3.64714  Sterimol/B3: 4.34014
  Sterimol/B4: 5.64702  Sterimol/L: 12.4585 
 
 Surface and Volume Properties
  Accessible surface: 433.987  Positive charged surface: 248.632  Negative charged surface: 181.483  Volume: 217.375
  Hydrophobic surface: 304.834  Hydrophilic surface: 129.153
 
 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:


MMs00001105
ACDBLOCKS-ZINC02582689