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PUBCHEM-ZINC02915201

 MMsINC code: MMs02958712
Type: Neutral
Formula: C36H50O4
SMILES:   Oc1c(O)c(ccc1Cc1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C)Cc1cc(C(C)(C)C
)c(O)c(c1)C(C)(C)C
InChI:   InChI=1/C36H50O4/c1-33(2,3)25-17-21(18-26(31(25)39)34(4,5)6)15-23-13-14-24(30(38)29(23)37)16-22-19-27(35(7,8)9)32(40)28(20-22)36(10,11)12/h13-14,17-20,37-40H,15-16H2,1-12H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=216.822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 546.792 g/mol  logS: -10.3675  SlogP: 8.88054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530682  Sterimol/B1: 2.3819  Sterimol/B2: 3.98403  Sterimol/B3: 4.23456
  Sterimol/B4: 9.77986  Sterimol/L: 19.0368 
 
 Surface and Volume Properties
  Accessible surface: 900.203  Positive charged surface: 627.912  Negative charged surface: 272.291  Volume: 582.5
  Hydrophobic surface: 619.881  Hydrophilic surface: 280.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.