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


NCID-ZINC01531011

 MMsINC code: MMs02218823
Type: Neutral
Formula: C18H22O8P2
SMILES:   P(Oc1ccc(cc1)/C(=C(\CC)/c1ccc(OP(O)(O)=O)cc1)/CC)(O)(O)=O
InChI:   InChI=1/C18H22O8P2/c1-3-17(13-5-9-15(10-6-13)25-27(19,20)21)18(4-2)14-7-11-16(12-8-14)26-28(22,23)24/h5-12H,3-4H2,1-2H3,(H2,19,20,21)(H2,22,23,24)/b18-17-

Download   format file 
Drug Similarity  |  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)=-45.7908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.314 g/mol  logS: -4.93586  SlogP: 2.22  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137537  Sterimol/B1: 2.35655  Sterimol/B2: 2.4298  Sterimol/B3: 4.97223
  Sterimol/B4: 9.68511  Sterimol/L: 15.7387 
 
 Surface and Volume Properties
  Accessible surface: 648.863  Positive charged surface: 367.994  Negative charged surface: 280.869  Volume: 366.5
  Hydrophobic surface: 315.732  Hydrophilic surface: 333.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.