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


NCID-ZINC05504140

MMsINC code: MMs02469443

Type: Neutral
Formula: C15H15NO5
SMILES:   O1CCC(C(=O)\C=C(/O)\C(=O)Nc2ccccc2C)C1=O
InChI:   InChI=1/C15H15NO5/c1-9-4-2-3-5-11(9)16-14(19)13(18)8-12(17)10-6-7-21-15(10)20/h2-5,8,10,18H,6-7H2,1H3,(H,16,19)/b13-8-/t10-/m1/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)=50.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.287 g/mol  logS: -2.77395  SlogP: 1.50762  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0204737  Sterimol/B1: 1.969  Sterimol/B2: 3.02956  Sterimol/B3: 3.12632
  Sterimol/B4: 6.82324  Sterimol/L: 16.751 
 
 Surface and Volume Properties
  Accessible surface: 516.614  Positive charged surface: 308.356  Negative charged surface: 208.259  Volume: 262.125
  Hydrophobic surface: 370.159  Hydrophilic surface: 146.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02469446
NCID-ZINC05504140


MMs02469445
NCID-ZINC05504140


MMs02469444
NCID-ZINC05504140


MMs02469447
NCID-ZINC05504140