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


ACDBLOCKS-ZINC02582714

 MMsINC code: MMs00001149
Type: Neutral
Formula: C10H9NO2
SMILES:   OC(=O)c1[nH]c2cc(ccc2c1)C
InChI:   InChI=1/C10H9NO2/c1-6-2-3-7-5-9(10(12)13)11-8(7)4-6/h2-5,11H,1H3,(H,12,13)

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)=15.4468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.187 g/mol  logS: -2.27102  SlogP: 2.17452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00873158  Sterimol/B1: 2.10299  Sterimol/B2: 2.51218  Sterimol/B3: 2.74365
  Sterimol/B4: 5.15313  Sterimol/L: 12.4069 
 
 Surface and Volume Properties
  Accessible surface: 372.247  Positive charged surface: 200.882  Negative charged surface: 166.602  Volume: 165.125
  Hydrophobic surface: 241.252  Hydrophilic surface: 130.995
 
 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


MMs00001150
ACDBLOCKS-ZINC02582714