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


NCID-ZINC05607487

 MMsINC code: MMs02480033
Type: Ionized
Formula: C6H11O8P-2
SMILES:   P(OCC(O)C(O)CC(O)C=O)(=O)([O-])[O-]
InChI:   InChI=1/C6H13O8P/c7-2-4(8)1-5(9)6(10)3-14-15(11,12)13/h2,4-6,8-10H,1,3H2,(H2,11,12,13)/p-2/t4-,5+,6-/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)=-8.76076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.12 g/mol  logS: 1.05468  SlogP: -4.5668  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0591373  Sterimol/B1: 2.71759  Sterimol/B2: 3.09925  Sterimol/B3: 3.51092
  Sterimol/B4: 4.03614  Sterimol/L: 14.1184 
 
 Surface and Volume Properties
  Accessible surface: 398.009  Positive charged surface: 202.098  Negative charged surface: 195.911  Volume: 180
  Hydrophobic surface: 130.252  Hydrophilic surface: 267.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 3  Basic groups: 0
  Chiral centers: 3
 
 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:  
   
Parent related molecule:


MMs02480032
NCID-ZINC05607487