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


VITASM-ZINC04673351

 MMsINC code: MMs03954835
Type: Neutral
Formula: C18H13NO4
SMILES:   Oc1cc(\N=C\c2c3c(ccc2O)cccc3)ccc1C(O)=O
InChI:   InChI=1/C18H13NO4/c20-16-8-5-11-3-1-2-4-13(11)15(16)10-19-12-6-7-14(18(22)23)17(21)9-12/h1-10,20-21H,(H,22,23)/b19-10+

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)=92.7724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.305 g/mol  logS: -4.433  SlogP: 3.6998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329288  Sterimol/B1: 2.99821  Sterimol/B2: 3.12105  Sterimol/B3: 3.36924
  Sterimol/B4: 7.00069  Sterimol/L: 16.2894 
 
 Surface and Volume Properties
  Accessible surface: 538.85  Positive charged surface: 302.771  Negative charged surface: 225.007  Volume: 281.375
  Hydrophobic surface: 357.52  Hydrophilic surface: 181.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03954836
VITASM-ZINC04673351