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


AURORAFEINCHEMIE-ZINC03882135

 MMsINC code: MMs00457670
Type: Neutral
Formula: C13H11NO5
SMILES:   O1C(N2C(CCC2=O)C(O)=O)c2c(cccc2)C1=O
InChI:   InChI=1/C13H11NO5/c15-10-6-5-9(12(16)17)14(10)11-7-3-1-2-4-8(7)13(18)19-11/h1-4,9,11H,5-6H2,(H,16,17)/t9-,11+/m0/s1

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)=46.3729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.233 g/mol  logS: -2.06469  SlogP: 1.0267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198236  Sterimol/B1: 2.77639  Sterimol/B2: 2.99011  Sterimol/B3: 4.46247
  Sterimol/B4: 6.23245  Sterimol/L: 11.6293 
 
 Surface and Volume Properties
  Accessible surface: 436.553  Positive charged surface: 249.717  Negative charged surface: 186.836  Volume: 224.375
  Hydrophobic surface: 268.565  Hydrophilic surface: 167.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00457671
AURORAFEINCHEMIE-ZINC03882135