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IBS-ZINC02134597

 MMsINC code: MMs01793670
Type: Neutral
Formula: C27H30O3
SMILES:   O1c2c(ccc(OC\C=C(/CCC=C(C)C)\C)c2)C(C)=C(Cc2ccccc2)C1=O
InChI:   InChI=1/C27H30O3/c1-19(2)9-8-10-20(3)15-16-29-23-13-14-24-21(4)25(27(28)30-26(24)18-23)17-22-11-6-5-7-12-22/h5-7,9,11-15,18H,8,10,16-17H2,1-4H3/b20-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.534 g/mol  logS: -8.00163  SlogP: 6.69327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543501  Sterimol/B1: 3.22974  Sterimol/B2: 3.85725  Sterimol/B3: 5.62988
  Sterimol/B4: 7.27936  Sterimol/L: 20.1434 
 
 Surface and Volume Properties
  Accessible surface: 739.128  Positive charged surface: 448.69  Negative charged surface: 290.438  Volume: 421.75
  Hydrophobic surface: 654.982  Hydrophilic surface: 84.146
 
 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: 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.