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NCID-ZINC05856452

 MMsINC code: MMs02508797
Type: Neutral
Formula: C26H26O3
SMILES:   O1C(C)C(OCc2ccccc2)C(OCc2ccccc2)C=C1c1ccccc1
InChI:   InChI=1/C26H26O3/c1-20-26(28-19-22-13-7-3-8-14-22)25(27-18-21-11-5-2-6-12-21)17-24(29-20)23-15-9-4-10-16-23/h2-17,20,25-26H,18-19H2,1H3/t20-,25-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.491 g/mol  logS: -6.2478  SlogP: 6.1498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.315736  Sterimol/B1: 2.26999  Sterimol/B2: 5.0244  Sterimol/B3: 7.7123
  Sterimol/B4: 7.7714  Sterimol/L: 15.7742 
 
 Surface and Volume Properties
  Accessible surface: 695.315  Positive charged surface: 416.558  Negative charged surface: 278.757  Volume: 400
  Hydrophobic surface: 653.98  Hydrophilic surface: 41.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.