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


ENAMINE-ZINC03145543

 MMsINC code: MMs01291296
Type: Neutral
Formula: C13H14N2O5
SMILES:   Oc1cc(ccc1O)C1NC(=O)NC(=C)C1C(OC)=O
InChI:   InChI=1/C13H14N2O5/c1-6-10(12(18)20-2)11(15-13(19)14-6)7-3-4-8(16)9(17)5-7/h3-5,10-11,16-17H,1H2,2H3,(H2,14,15,19)/t10-,11+/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)=47.6505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.264 g/mol  logS: -1.5236  SlogP: 0.8501  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.171826  Sterimol/B1: 2.91714  Sterimol/B2: 3.76143  Sterimol/B3: 4.63505
  Sterimol/B4: 5.69656  Sterimol/L: 13.9037 
 
 Surface and Volume Properties
  Accessible surface: 478.235  Positive charged surface: 320.659  Negative charged surface: 157.576  Volume: 243.625
  Hydrophobic surface: 239.677  Hydrophilic surface: 238.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.