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


NCID-ZINC01863483

 MMsINC code: MMs02374553
Type: Neutral
Formula: C9H11O4P
SMILES:   P(O)(O)(=O)C(O)\C=C\c1ccccc1
InChI:   InChI=1/C9H11O4P/c10-9(14(11,12)13)7-6-8-4-2-1-3-5-8/h1-7,9-10H,(H2,11,12,13)/b7-6+/t9-/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)=18.4482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.157 g/mol  logS: -0.87293  SlogP: 0.1257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086769  Sterimol/B1: 3.32437  Sterimol/B2: 3.47173  Sterimol/B3: 4.11459
  Sterimol/B4: 4.21811  Sterimol/L: 13.398 
 
 Surface and Volume Properties
  Accessible surface: 416.42  Positive charged surface: 212.628  Negative charged surface: 203.792  Volume: 186.25
  Hydrophobic surface: 232.426  Hydrophilic surface: 183.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.