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PUBCHEM-ZINC05222883

 MMsINC code: MMs03225126
Type: Neutral
Formula: C25H28O5
SMILES:   Oc1c(CC(C(C)=C)CC=C(C)C)c(O)ccc1C(=O)\C=C\c1ccc(O)cc1O
InChI:   InChI=1/C25H28O5/c1-15(2)5-6-18(16(3)4)13-21-23(28)12-10-20(25(21)30)22(27)11-8-17-7-9-19(26)14-24(17)29/h5,7-12,14,18,26,28-30H,3,6,13H2,1-2,4H3/b11-8+/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.494 g/mol  logS: -6.0535  SlogP: 5.49617  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0906662  Sterimol/B1: 3.42484  Sterimol/B2: 3.48324  Sterimol/B3: 5.05273
  Sterimol/B4: 7.83419  Sterimol/L: 19.8528 
 
 Surface and Volume Properties
  Accessible surface: 705.523  Positive charged surface: 419.807  Negative charged surface: 285.716  Volume: 405.625
  Hydrophobic surface: 487.606  Hydrophilic surface: 217.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.