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NCID-ZINC01643078

 MMsINC code: MMs02284657
Type: Neutral
Formula: C26H26O5
SMILES:   O(C)c1cc(ccc1O)\C=C\C=C/1\CCC\C(=C/C=C/c2cc(OC)c(O)cc2)\C\1=
O
InChI:   InChI=1/C26H26O5/c1-30-24-16-18(12-14-22(24)27)6-3-8-20-10-5-11-21(26(20)29)9-4-7-19-13-15-23(28)25(17-19)31-2/h3-4,6-9,12-17,27-28H,5,10-11H2,1-2H3/b6-3+,7-4+,20-8-,21-9-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.489 g/mol  logS: -6.55871  SlogP: 5.4474  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0409454  Sterimol/B1: 3.01715  Sterimol/B2: 3.80735  Sterimol/B3: 3.81628
  Sterimol/B4: 10.875  Sterimol/L: 18.8188 
 
 Surface and Volume Properties
  Accessible surface: 733.831  Positive charged surface: 504.312  Negative charged surface: 229.519  Volume: 412.625
  Hydrophobic surface: 607.896  Hydrophilic surface: 125.935
 
 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.