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NCID-ZINC05189318

 MMsINC code: MMs02447222
Type: Neutral
Formula: C28H30O4
SMILES:   O1C(C=C)C(OCc2ccccc2)C(OCc2ccccc2)C1COCc1ccccc1
InChI:   InChI=1/C28H30O4/c1-2-25-27(30-19-23-14-8-4-9-15-23)28(31-20-24-16-10-5-11-17-24)26(32-25)21-29-18-22-12-6-3-7-13-22/h2-17,25-28H,1,18-21H2/t25-,26-,27-,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.544 g/mol  logS: -6.10987  SlogP: 6.1266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850546  Sterimol/B1: 2.56347  Sterimol/B2: 2.57402  Sterimol/B3: 5.27233
  Sterimol/B4: 11.927  Sterimol/L: 20.3343 
 
 Surface and Volume Properties
  Accessible surface: 790.115  Positive charged surface: 474.348  Negative charged surface: 315.767  Volume: 444.375
  Hydrophobic surface: 716.317  Hydrophilic surface: 73.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.