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NCID-ZINC01604275

 MMsINC code: MMs02256761
Type: Neutral
Formula: C28H28O2P2
SMILES:   P(P(=O)(Cc1ccccc1)Cc1ccccc1)(=O)(Cc1ccccc1)Cc1ccccc1
InChI:   InChI=1/C28H28O2P2/c29-31(21-25-13-5-1-6-14-25,22-26-15-7-2-8-16-26)32(30,23-27-17-9-3-10-18-27)24-28-19-11-4-12-20-28/h1-20H,21-24H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.478 g/mol  logS: -5.7975  SlogP: 7.3536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13059  Sterimol/B1: 2.20785  Sterimol/B2: 3.40546  Sterimol/B3: 3.93972
  Sterimol/B4: 11.4576  Sterimol/L: 16.9222 
 
 Surface and Volume Properties
  Accessible surface: 694.677  Positive charged surface: 385.605  Negative charged surface: 309.071  Volume: 452.625
  Hydrophobic surface: 668.271  Hydrophilic surface: 26.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.