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


NCID-ZINC05339342

 MMsINC code: MMs02452404
Type: Neutral
Formula: C16H26O7
SMILES:   O1C(C(OC2CC3CCC2(C)C3(C)C)=O)C(O)C(O)C(O)C1O
InChI:   InChI=1/C16H26O7/c1-15(2)7-4-5-16(15,3)8(6-7)22-14(21)12-10(18)9(17)11(19)13(20)23-12/h7-13,17-20H,4-6H2,1-3H3/t7-,8-,9+,10-,11+,12+,13-,16+/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)=142.056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.377 g/mol  logS: -2.16384  SlogP: -0.4557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125955  Sterimol/B1: 2.51382  Sterimol/B2: 3.81032  Sterimol/B3: 4.28709
  Sterimol/B4: 6.08169  Sterimol/L: 14.1248 
 
 Surface and Volume Properties
  Accessible surface: 529.13  Positive charged surface: 376.268  Negative charged surface: 152.862  Volume: 306.125
  Hydrophobic surface: 292.89  Hydrophilic surface: 236.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.