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


KEYORGANICS-ZINC01390936

 MMsINC code: MMs02099584
Type: Neutral
Formula: C15H11NO4
SMILES:   O1c2c(cc(cc2)C)C(=O)c2cc(C(O)=O)c(nc12)C
InChI:   InChI=1/C15H11NO4/c1-7-3-4-12-10(5-7)13(17)11-6-9(15(18)19)8(2)16-14(11)20-12/h3-6H,1-2H3,(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)=70.9054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.256 g/mol  logS: -3.81647  SlogP: 2.73334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109824  Sterimol/B1: 2.54766  Sterimol/B2: 2.63811  Sterimol/B3: 3.51012
  Sterimol/B4: 5.13246  Sterimol/L: 14.8936 
 
 Surface and Volume Properties
  Accessible surface: 466.467  Positive charged surface: 272.435  Negative charged surface: 194.033  Volume: 238.375
  Hydrophobic surface: 318.363  Hydrophilic surface: 148.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02099585
KEYORGANICS-ZINC01390936