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NCID-ZINC05758570

 MMsINC code: MMs02494807
Type: Neutral
Formula: C26H24O8P2
SMILES:   P(Oc1ccccc1)(Oc1ccccc1)(OCCOP(Oc1ccccc1)(Oc1ccccc1)=O)=O
InChI:   InChI=1/C26H24O8P2/c27-35(31-23-13-5-1-6-14-23,32-24-15-7-2-8-16-24)29-21-22-30-36(28,33-25-17-9-3-10-18-25)34-26-19-11-4-12-20-26/h1-20H,21-22H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.418 g/mol  logS: -6.94966  SlogP: 5.4114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169026  Sterimol/B1: 2.42772  Sterimol/B2: 2.5101  Sterimol/B3: 7.5011
  Sterimol/B4: 9.68238  Sterimol/L: 20.2242 
 
 Surface and Volume Properties
  Accessible surface: 804.39  Positive charged surface: 465.264  Negative charged surface: 339.126  Volume: 471.75
  Hydrophobic surface: 756.034  Hydrophilic surface: 48.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.