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


NCID-ZINC04416206

 MMsINC code: MMs02386052
Type: Neutral
Formula: C9H16O5
SMILES:   O=C1C(CO)C(CO)C(CO)C1CO
InChI:   InChI=1/C9H16O5/c10-1-5-6(2-11)8(4-13)9(14)7(5)3-12/h5-8,10-13H,1-4H2/t5-,6-,7-,8+/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)=50.9176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.222 g/mol  logS: 1.07381  SlogP: -1.9969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202968  Sterimol/B1: 2.5021  Sterimol/B2: 2.75719  Sterimol/B3: 3.85156
  Sterimol/B4: 6.15717  Sterimol/L: 10.2571 
 
 Surface and Volume Properties
  Accessible surface: 390.573  Positive charged surface: 313.691  Negative charged surface: 76.8821  Volume: 186.875
  Hydrophobic surface: 178.915  Hydrophilic surface: 211.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: no related molecules available.