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


IBS-ZINC02021243

 MMsINC code: MMs01780777
Type: Neutral
Formula: C7H15O4P
SMILES:   P1(OC(CC1(O)C)(C)C)(OC)=O
InChI:   InChI=1/C7H15O4P/c1-6(2)5-7(3,8)12(9,10-4)11-6/h8H,5H2,1-4H3/t7-,12+/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)=60.8314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.167 g/mol  logS: -0.79704  SlogP: 0.6631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.286454  Sterimol/B1: 2.12355  Sterimol/B2: 3.383  Sterimol/B3: 4.90254
  Sterimol/B4: 5.35246  Sterimol/L: 10.5847 
 
 Surface and Volume Properties
  Accessible surface: 374.41  Positive charged surface: 267.779  Negative charged surface: 106.631  Volume: 175.375
  Hydrophobic surface: 250.806  Hydrophilic surface: 123.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.