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


PUBCHEM-ZINC06031795

 MMsINC code: MMs03504416
Type: Neutral
Formula: C10H16O7
SMILES:   O1C(C)C(CC1C(O)(C(OCO)=O)C)C(O)=O
InChI:   InChI=1/C10H16O7/c1-5-6(8(12)13)3-7(17-5)10(2,15)9(14)16-4-11/h5-7,11,15H,3-4H2,1-2H3,(H,12,13)/t5-,6+,7-,10+/m1/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)=43.4422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.231 g/mol  logS: -0.19912  SlogP: -0.8914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25875  Sterimol/B1: 2.35047  Sterimol/B2: 4.24  Sterimol/B3: 5.41618
  Sterimol/B4: 6.1902  Sterimol/L: 12.644 
 
 Surface and Volume Properties
  Accessible surface: 443.952  Positive charged surface: 307.651  Negative charged surface: 136.301  Volume: 216.75
  Hydrophobic surface: 193.78  Hydrophilic surface: 250.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03504417
PUBCHEM-ZINC06031795