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PUBCHEM-ZINC03871178

 MMsINC code: MMs03080261
Type: Neutral
Formula: C25H28O6
SMILES:   O1c2c(C(=O)C(O)C1c1ccc(O)cc1)c(O)c(CC=C(C)C)c(O)c2CC=C(C)C
InChI:   InChI=1/C25H28O6/c1-13(2)5-11-17-20(27)18(12-6-14(3)4)25-19(21(17)28)22(29)23(30)24(31-25)15-7-9-16(26)10-8-15/h5-10,23-24,26-28,30H,11-12H2,1-4H3/t23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.493 g/mol  logS: -6.00644  SlogP: 4.59354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850224  Sterimol/B1: 3.43228  Sterimol/B2: 4.11076  Sterimol/B3: 4.92335
  Sterimol/B4: 7.30188  Sterimol/L: 18.1029 
 
 Surface and Volume Properties
  Accessible surface: 684.486  Positive charged surface: 460.745  Negative charged surface: 223.741  Volume: 409.875
  Hydrophobic surface: 491.02  Hydrophilic surface: 193.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.