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


NCID-ZINC01659617

 MMsINC code: MMs02297210
Type: Neutral
Formula: C16H22O7
SMILES:   O=C1CC(C(OCC)=O)C(=O)CC1(CCC(=O)C)C(OCC)=O
InChI:   InChI=1/C16H22O7/c1-4-22-14(20)11-8-13(19)16(9-12(11)18,7-6-10(3)17)15(21)23-5-2/h11H,4-9H2,1-3H3/t11-,16-/m0/s1

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)=38.0511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.345 g/mol  logS: -1.4466  SlogP: 1.0164  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0881429  Sterimol/B1: 2.67329  Sterimol/B2: 3.44493  Sterimol/B3: 4.3658
  Sterimol/B4: 7.42239  Sterimol/L: 17.2159 
 
 Surface and Volume Properties
  Accessible surface: 560.909  Positive charged surface: 375.776  Negative charged surface: 185.133  Volume: 303.125
  Hydrophobic surface: 389.012  Hydrophilic surface: 171.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.