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


ACROSORGANICS-ZINC00057378

 MMsINC code: MMs00003471
Type: Neutral
Formula: C12H13NO2
SMILES:   OC(=O)CCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)

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)=17.5368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.241 g/mol  logS: -1.78934  SlogP: 2.57517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732297  Sterimol/B1: 2.54597  Sterimol/B2: 3.03997  Sterimol/B3: 3.78722
  Sterimol/B4: 6.58659  Sterimol/L: 13.5495 
 
 Surface and Volume Properties
  Accessible surface: 426.151  Positive charged surface: 257.489  Negative charged surface: 163.943  Volume: 202.125
  Hydrophobic surface: 280.477  Hydrophilic surface: 145.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs00003472
ACROSORGANICS-ZINC00057378