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


PUBCHEM-ZINC02136038

 MMsINC code: MMs02875200
Type: Neutral
Formula: C15H13NO3
SMILES:   OC(=O)C(=O)Cc1cc(ccc1)-c1cc(N)ccc1
InChI:   InChI=1/C15H13NO3/c16-13-6-2-5-12(9-13)11-4-1-3-10(7-11)8-14(17)15(18)19/h1-7,9H,8,16H2,(H,18,19)

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)=81.4338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.273 g/mol  logS: -3.89436  SlogP: 2.13197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382301  Sterimol/B1: 2.55035  Sterimol/B2: 2.93146  Sterimol/B3: 3.37442
  Sterimol/B4: 7.54514  Sterimol/L: 15.3444 
 
 Surface and Volume Properties
  Accessible surface: 485.251  Positive charged surface: 261.295  Negative charged surface: 212.885  Volume: 243.125
  Hydrophobic surface: 288.047  Hydrophilic surface: 197.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02875201
PUBCHEM-ZINC02136038