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PUBCHEM-ZINC04576956

 MMsINC code: MMs03137026
Type: Neutral
Formula: C37H30O2
SMILES:   O1CCCOc2c(-c3c(-c4c(-c5c1cccc5)c(c1c(c4)cccc1)C)cc1c(cccc1)c
3C)cccc2
InChI:   InChI=1/C37H30O2/c1-24-28-14-5-3-12-26(28)22-32-33-23-27-13-4-6-15-29(27)25(2)37(33)31-17-8-10-19-35(31)39-21-11-20-38-34-18-9-7-16-30(34)36(24)32/h3-10,12-19,22-23H,11,20-21H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=252.366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.645 g/mol  logS: -13.819  SlogP: 9.77214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.410454  Sterimol/B1: 5.07763  Sterimol/B2: 6.44465  Sterimol/B3: 6.59323
  Sterimol/B4: 6.68685  Sterimol/L: 15.4618 
 
 Surface and Volume Properties
  Accessible surface: 716.725  Positive charged surface: 440.571  Negative charged surface: 259.677  Volume: 509.125
  Hydrophobic surface: 712.315  Hydrophilic surface: 4.41
 
 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: 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.