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IBS-ZINC02139718

 MMsINC code: MMs01794605
Type: Neutral
Formula: C28H32O3
SMILES:   O1c2c(ccc(OC\C=C(/CCC=C(C)C)\C)c2C)C(C)=C(Cc2ccccc2)C1=O
InChI:   InChI=1/C28H32O3/c1-19(2)10-9-11-20(3)16-17-30-26-15-14-24-21(4)25(18-23-12-7-6-8-13-23)28(29)31-27(24)22(26)5/h6-8,10,12-16H,9,11,17-18H2,1-5H3/b20-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.561 g/mol  logS: -8.1621  SlogP: 7.00169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640077  Sterimol/B1: 3.48721  Sterimol/B2: 3.53998  Sterimol/B3: 5.18983
  Sterimol/B4: 7.47012  Sterimol/L: 20.1442 
 
 Surface and Volume Properties
  Accessible surface: 761.093  Positive charged surface: 476.753  Negative charged surface: 284.34  Volume: 438.125
  Hydrophobic surface: 690.079  Hydrophilic surface: 71.014
 
 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.