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NCID-ZINC01653728

 MMsINC code: MMs02292683
Type: Neutral
Formula: C28H28OP2
SMILES:   P(P(Cc1ccccc1)Cc1ccccc1)(=O)(Cc1ccccc1)Cc1ccccc1
InChI:   InChI=1/C28H28OP2/c29-31(23-27-17-9-3-10-18-27,24-28-19-11-4-12-20-28)30(21-25-13-5-1-6-14-25)22-26-15-7-2-8-16-26/h1-20H,21-24H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.479 g/mol  logS: -5.94698  SlogP: 8.5426  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.232172  Sterimol/B1: 3.63228  Sterimol/B2: 5.16326  Sterimol/B3: 5.7394
  Sterimol/B4: 7.00876  Sterimol/L: 17.2959 
 
 Surface and Volume Properties
  Accessible surface: 688.685  Positive charged surface: 371.678  Negative charged surface: 317.008  Volume: 450.75
  Hydrophobic surface: 667.647  Hydrophilic surface: 21.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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
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Ions/Tautomers related molecules: no related molecules available.