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


PUBCHEM-ZINC06037708

 MMsINC code: MMs03507778
Type: Ionized
Formula: C19H25O6-
SMILES:   O1C(CCC(CCCCCCc2c(C1=O)c(O)cc(O)c2)C(=O)[O-])C
InChI:   InChI=1/C19H26O6/c1-12-8-9-13(18(22)23)6-4-2-3-5-7-14-10-15(20)11-16(21)17(14)19(24)25-12/h10-13,20-21H,2-9H2,1H3,(H,22,23)/p-1/t12-,13-/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)=61.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.403 g/mol  logS: -4.5462  SlogP: 2.29597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0832853  Sterimol/B1: 2.24934  Sterimol/B2: 2.33248  Sterimol/B3: 4.13784
  Sterimol/B4: 9.26613  Sterimol/L: 15.5369 
 
 Surface and Volume Properties
  Accessible surface: 551.219  Positive charged surface: 349.051  Negative charged surface: 202.168  Volume: 335.625
  Hydrophobic surface: 360.371  Hydrophilic surface: 190.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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:  
   
Parent related molecule:


MMs03507777
PUBCHEM-ZINC06037708