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OAKWOOD-ZINC04716532

 MMsINC code: MMs02553419
Type: Neutral
Formula: C25H28O4
SMILES:   O1c2c(cc(O)cc2CC=C(C)C)C2C1c1cc(CC=C(C)C)c(O)cc1OC2
InChI:   InChI=1/C25H28O4/c1-14(2)5-7-16-10-20-23(12-22(16)27)28-13-21-19-11-18(26)9-17(8-6-15(3)4)24(19)29-25(20)21/h5-6,9-12,21,25-27H,7-8,13H2,1-4H3/t21-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.495 g/mol  logS: -6.37483  SlogP: 5.82034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127221  Sterimol/B1: 2.1843  Sterimol/B2: 3.91108  Sterimol/B3: 4.77758
  Sterimol/B4: 8.91088  Sterimol/L: 16.5004 
 
 Surface and Volume Properties
  Accessible surface: 697.194  Positive charged surface: 479.089  Negative charged surface: 218.105  Volume: 395.25
  Hydrophobic surface: 573.185  Hydrophilic surface: 124.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.