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CHEMBLOCK-ZINC04653225

 MMsINC code: MMs00567571
Type: Neutral
Formula: C26H32O4
SMILES:   O1c2c(ccc(OC)c2)C2(C3CCCCC13c1ccc(OC)cc1O)CCCCC2
InChI:   InChI=1/C26H32O4/c1-28-18-9-11-20(22(27)16-18)26-15-7-4-8-24(26)25(13-5-3-6-14-25)21-12-10-19(29-2)17-23(21)30-26/h9-12,16-17,24,27H,3-8,13-15H2,1-2H3/t24-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=249.898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.538 g/mol  logS: -6.9456  SlogP: 6.4009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.391112  Sterimol/B1: 2.39675  Sterimol/B2: 2.45943  Sterimol/B3: 7.3094
  Sterimol/B4: 10.7642  Sterimol/L: 14.0148 
 
 Surface and Volume Properties
  Accessible surface: 618.673  Positive charged surface: 484.183  Negative charged surface: 134.491  Volume: 396.125
  Hydrophobic surface: 576.202  Hydrophilic surface: 42.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.