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NCID-ZINC06003795

 MMsINC code: MMs02515101
Type: Neutral
Formula: C25H24O5
SMILES:   O(C)c1cc(ccc1O)\C=C\C=C\1/CC\C(=C\C=C\c2cc(OC)c(O)cc2)\C/1=O
InChI:   InChI=1/C25H24O5/c1-29-23-15-17(9-13-21(23)26)5-3-7-19-11-12-20(25(19)28)8-4-6-18-10-14-22(27)24(16-18)30-2/h3-10,13-16,26-27H,11-12H2,1-2H3/b5-3+,6-4+,19-7+,20-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.462 g/mol  logS: -6.04349  SlogP: 5.0573  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00332454  Sterimol/B1: 2.38833  Sterimol/B2: 2.46917  Sterimol/B3: 3.18293
  Sterimol/B4: 6.28251  Sterimol/L: 24.6015 
 
 Surface and Volume Properties
  Accessible surface: 746.649  Positive charged surface: 476.647  Negative charged surface: 270.001  Volume: 398
  Hydrophobic surface: 590.808  Hydrophilic surface: 155.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.