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AURORAFEINCHEMIE-ZINC03957851

 MMsINC code: MMs00459177
Type: Neutral
Formula: C23H23O4P
SMILES:   P1(O)(=O)C(O)(CC(CC1(O)c1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H23O4P/c24-22(20-12-6-2-7-13-20)16-19(18-10-4-1-5-11-18)17-23(25,28(22,26)27)21-14-8-3-9-15-21/h1-15,19,24-25H,16-17H2,(H,26,27)/t22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=228.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.407 g/mol  logS: -4.51059  SlogP: 4.0778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.284343  Sterimol/B1: 2.40132  Sterimol/B2: 3.97415  Sterimol/B3: 5.00086
  Sterimol/B4: 10.5289  Sterimol/L: 13.5927 
 
 Surface and Volume Properties
  Accessible surface: 603.158  Positive charged surface: 331.979  Negative charged surface: 271.18  Volume: 367.375
  Hydrophobic surface: 498.996  Hydrophilic surface: 104.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00459178
AURORAFEINCHEMIE-ZINC03957851