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NCID-ZINC05924765

 MMsINC code: MMs02511940
Type: Neutral
Formula: C34H44O4
SMILES:   Oc1c(cc(cc1O)\C=C\c1cc(O)c(C\C=C(\CCC=C(C)C)/C)c(O)c1)C\C=C(
/CCC=C(C)C)\C
InChI:   InChI=1/C34H44O4/c1-23(2)9-7-11-25(5)13-17-29-19-27(22-33(37)34(29)38)15-16-28-20-31(35)30(32(36)21-28)18-14-26(6)12-8-10-24(3)4/h9-10,13-16,19-22,35-38H,7-8,11-12,17-18H2,1-6H3/b16-15+,25-13+,26-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.722 g/mol  logS: -10.1569  SlogP: 9.14974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632817  Sterimol/B1: 3.18457  Sterimol/B2: 4.61767  Sterimol/B3: 5.77943
  Sterimol/B4: 8.2048  Sterimol/L: 20.7166 
 
 Surface and Volume Properties
  Accessible surface: 953.263  Positive charged surface: 625.17  Negative charged surface: 328.093  Volume: 557.375
  Hydrophobic surface: 774.116  Hydrophilic surface: 179.147
 
 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.