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


NCID-ZINC05410549

 MMsINC code: MMs02460012
Type: Neutral
Formula: C15H16O7
SMILES:   O1C23C(OC4OC=C(C(C24)C=C3)C(OC)=O)C(C(O)C)C1=O
InChI:   InChI=1/C15H16O7/c1-6(16)9-11-15(22-13(9)18)4-3-7-8(12(17)19-2)5-20-14(21-11)10(7)15/h3-7,9-11,14,16H,1-2H3/t6-,7-,9-,10+,11+,14+,15-/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)=183.361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.286 g/mol  logS: -1.54841  SlogP: -0.1068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12495  Sterimol/B1: 3.02603  Sterimol/B2: 3.36483  Sterimol/B3: 4.74039
  Sterimol/B4: 6.3085  Sterimol/L: 13.4632 
 
 Surface and Volume Properties
  Accessible surface: 480.786  Positive charged surface: 313.891  Negative charged surface: 166.895  Volume: 259.125
  Hydrophobic surface: 275.745  Hydrophilic surface: 205.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.