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


NANOSIN-ZINC00408755

 MMsINC code: MMs02192396
Type: Neutral
Formula: C14H11NO4
SMILES:   O1C=C(C(=O)c2cc(CC)c(O)cc12)c1nocc1
InChI:   InChI=1/C14H11NO4/c1-2-8-5-9-13(6-12(8)16)18-7-10(14(9)17)11-3-4-19-15-11/h3-7,16H,2H2,1H3

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)=69.2494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.245 g/mol  logS: -3.37229  SlogP: 2.55877  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0225394  Sterimol/B1: 2.15934  Sterimol/B2: 2.60403  Sterimol/B3: 3.52467
  Sterimol/B4: 5.63374  Sterimol/L: 15.3089 
 
 Surface and Volume Properties
  Accessible surface: 450.416  Positive charged surface: 227.906  Negative charged surface: 222.509  Volume: 229.875
  Hydrophobic surface: 329.551  Hydrophilic surface: 120.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.