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


IBS-ZINC04816172

 MMsINC code: MMs01898219
Type: Neutral
Formula: C15H13NO4
SMILES:   O=C1c2[nH]c3c(c2CC1C(=O)C(OCC)=O)cccc3
InChI:   InChI=1/C15H13NO4/c1-2-20-15(19)14(18)10-7-9-8-5-3-4-6-11(8)16-12(9)13(10)17/h3-6,10,16H,2,7H2,1H3/t10-/m1/s1

Download   format file 
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)=55.9582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.272 g/mol  logS: -3.13969  SlogP: 1.65507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430132  Sterimol/B1: 2.40352  Sterimol/B2: 3.66916  Sterimol/B3: 4.41492
  Sterimol/B4: 4.60074  Sterimol/L: 17.2459 
 
 Surface and Volume Properties
  Accessible surface: 504.352  Positive charged surface: 292.782  Negative charged surface: 204.928  Volume: 247.125
  Hydrophobic surface: 335.51  Hydrophilic surface: 168.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01898220
IBS-ZINC04816172