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PUBCHEM-ZINC05527370

 MMsINC code: MMs03298160
Type: Neutral
Formula: C27H25O2+
SMILES:   [o+]1c-2c(CCc3cc(OC)ccc-23)c(c2c1cccc2)CCCc1ccccc1
InChI:   InChI=1/C27H25O2/c1-28-21-15-17-22-20(18-21)14-16-25-23(12-7-10-19-8-3-2-4-9-19)24-11-5-6-13-26(24)29-27(22)25/h2-6,8-9,11,13,15,17-18H,7,10,12,14,16H2,1H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.9 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.495 g/mol  logS: -9.08889  SlogP: 6.66328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874485  Sterimol/B1: 2.95338  Sterimol/B2: 3.85251  Sterimol/B3: 5.33536
  Sterimol/B4: 9.24354  Sterimol/L: 18.5101 
 
 Surface and Volume Properties
  Accessible surface: 681.693  Positive charged surface: 426.297  Negative charged surface: 245.05  Volume: 390.75
  Hydrophobic surface: 654.332  Hydrophilic surface: 27.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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: 0
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Ions/Tautomers related molecules: no related molecules available.