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OAKWOOD-ZINC02570134

 MMsINC code: MMs02546398
Type: Neutral
Formula: C25H28O4
SMILES:   O1c2c(ccc(O)c2)C(=O)CC1c1cc(CC=C(C)C)c(O)c(c1)CC=C(C)C
InChI:   InChI=1/C25H28O4/c1-15(2)5-7-17-11-19(12-18(25(17)28)8-6-16(3)4)23-14-22(27)21-10-9-20(26)13-24(21)29-23/h5-6,9-13,23,26,28H,7-8,14H2,1-4H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.495 g/mol  logS: -6.45285  SlogP: 5.91714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986127  Sterimol/B1: 2.37209  Sterimol/B2: 3.83095  Sterimol/B3: 4.85651
  Sterimol/B4: 10.1667  Sterimol/L: 17.1586 
 
 Surface and Volume Properties
  Accessible surface: 710.857  Positive charged surface: 457.18  Negative charged surface: 253.677  Volume: 398.125
  Hydrophobic surface: 561.403  Hydrophilic surface: 149.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.