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


NCID-ZINC05956023

 MMsINC code: MMs02513317
Type: Neutral
Formula: C15H16N2O7
SMILES:   O1C(CO)C(O)C(O)C1N1C=C(Oc2ccccc2)C(=O)NC1=O
InChI:   InChI=1/C15H16N2O7/c18-7-10-11(19)12(20)14(24-10)17-6-9(13(21)16-15(17)22)23-8-4-2-1-3-5-8/h1-6,10-12,14,18-20H,7H2,(H,16,21,22)/t10-,11+,12-,14-/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)=88.3727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.3 g/mol  logS: -1.69039  SlogP: -1.1024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068931  Sterimol/B1: 2.90376  Sterimol/B2: 4.28465  Sterimol/B3: 4.70885
  Sterimol/B4: 5.94375  Sterimol/L: 14.8313 
 
 Surface and Volume Properties
  Accessible surface: 540.367  Positive charged surface: 341.032  Negative charged surface: 199.335  Volume: 283.5
  Hydrophobic surface: 308.03  Hydrophilic surface: 232.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.