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


PUBCHEM-ZINC02051149

 MMsINC code: MMs02866549
Type: Neutral
Formula: C21H21O3P
SMILES:   P(OCC)(OCC)(=O)Cc1c2c3c4c(cc2)cccc4ccc3cc1
InChI:   InChI=1/C21H21O3P/c1-3-23-25(22,24-4-2)14-18-11-10-17-9-8-15-6-5-7-16-12-13-19(18)21(17)20(15)16/h5-13H,3-4,14H2,1-2H3

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)=119.273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.37 g/mol  logS: -7.11884  SlogP: 5.5463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918035  Sterimol/B1: 2.99915  Sterimol/B2: 4.50108  Sterimol/B3: 5.16125
  Sterimol/B4: 5.21973  Sterimol/L: 16.6601 
 
 Surface and Volume Properties
  Accessible surface: 589.643  Positive charged surface: 353.268  Negative charged surface: 210.149  Volume: 339.5
  Hydrophobic surface: 515.536  Hydrophilic surface: 74.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.