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


CHEMDIV-ZINC02481325

 MMsINC code: MMs00880149
Type: Ionized
Formula: C16H17O6-
SMILES:   O1c2c(ccc(OC(C(=O)[O-])C)c2)C(C)=C(CC(O)C)C1=O
InChI:   InChI=1/C16H18O6/c1-8(17)6-13-9(2)12-5-4-11(21-10(3)15(18)19)7-14(12)22-16(13)20/h4-5,7-8,10,17H,6H2,1-3H3,(H,18,19)/p-1/t8-,10+/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)=74.0773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.306 g/mol  logS: -3.75146  SlogP: 0.6672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042319  Sterimol/B1: 2.22775  Sterimol/B2: 2.82395  Sterimol/B3: 4.46732
  Sterimol/B4: 6.63106  Sterimol/L: 17.0226 
 
 Surface and Volume Properties
  Accessible surface: 527.835  Positive charged surface: 300.789  Negative charged surface: 227.046  Volume: 280.125
  Hydrophobic surface: 322.553  Hydrophilic surface: 205.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00880148
CHEMDIV-ZINC02481325