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PUBCHEM-ZINC04318324

 MMsINC code: MMs03113429
Type: Neutral
Formula: C24H21NO4
SMILES:   o1nc(C)c(COc2cc(ccc2)C(OCc2c3c(ccc2)cccc3)=O)c1C
InChI:   InChI=1/C24H21NO4/c1-16-23(17(2)29-25-16)15-27-21-11-6-9-19(13-21)24(26)28-14-20-10-5-8-18-7-3-4-12-22(18)20/h3-13H,14-15H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.435 g/mol  logS: -6.5038  SlogP: 5.91344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444638  Sterimol/B1: 2.05586  Sterimol/B2: 4.31307  Sterimol/B3: 5.56596
  Sterimol/B4: 7.15966  Sterimol/L: 20.8037 
 
 Surface and Volume Properties
  Accessible surface: 682.117  Positive charged surface: 358.327  Negative charged surface: 314.046  Volume: 376.5
  Hydrophobic surface: 607.086  Hydrophilic surface: 75.031
 
 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
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Ions/Tautomers related molecules: no related molecules available.