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PUBCHEM-ZINC06186059

 MMsINC code: MMs03587142
Type: Neutral
Formula: C25H28O5
SMILES:   O1c2c(ccc(O)c2CC(C(C)=C)CC=C(C)C)C(=O)CC1c1ccc(O)cc1O
InChI:   InChI=1/C25H28O5/c1-14(2)5-6-16(15(3)4)11-20-21(27)10-9-19-23(29)13-24(30-25(19)20)18-8-7-17(26)12-22(18)28/h5,7-10,12,16,24,26-28H,3,6,11,13H2,1-2,4H3/t16-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.494 g/mol  logS: -5.99077  SlogP: 5.69647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136366  Sterimol/B1: 3.23468  Sterimol/B2: 3.81075  Sterimol/B3: 4.99728
  Sterimol/B4: 9.21533  Sterimol/L: 14.3587 
 
 Surface and Volume Properties
  Accessible surface: 668.017  Positive charged surface: 413.369  Negative charged surface: 254.648  Volume: 401.125
  Hydrophobic surface: 483.404  Hydrophilic surface: 184.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.