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


PUBCHEM-ZINC04097018

 MMsINC code: MMs03090198
Type: Neutral
Formula: C15H20O7
SMILES:   O1CC12C1OC3C=C(C)C(=O)C(O)C3(CO)C2(C)C(O)C1O
InChI:   InChI=1/C15H20O7/c1-6-3-7-14(4-16,11(20)8(6)17)13(2)10(19)9(18)12(22-7)15(13)5-21-15/h3,7,9-12,16,18-20H,4-5H2,1-2H3/t7-,9-,10-,11-,12-,13-,14-,15-/m1/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)=158.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.318 g/mol  logS: -0.74413  SlogP: -1.8669  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.309029  Sterimol/B1: 3.25422  Sterimol/B2: 4.24956  Sterimol/B3: 4.64202
  Sterimol/B4: 5.21245  Sterimol/L: 11.3257 
 
 Surface and Volume Properties
  Accessible surface: 454.987  Positive charged surface: 312.884  Negative charged surface: 142.103  Volume: 266.5
  Hydrophobic surface: 241.03  Hydrophilic surface: 213.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.