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ASINEX-ZINC03014466

 MMsINC code: MMs00283500
Type: Neutral
Formula: C28H35O3+
SMILES:   [o+]1c(cc(cc1C)-c1ccc(OCCC(C)C)cc1)-c1ccc(OCCC(C)C)cc1
InChI:   InChI=1/C28H35O3/c1-20(2)14-16-29-26-10-6-23(7-11-26)25-18-22(5)31-28(19-25)24-8-12-27(13-9-24)30-17-15-21(3)4/h6-13,18-21H,14-17H2,1-5H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.585 g/mol  logS: -9.61233  SlogP: 8.05292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013824  Sterimol/B1: 1.969  Sterimol/B2: 3.41009  Sterimol/B3: 3.42987
  Sterimol/B4: 12.6907  Sterimol/L: 22.1019 
 
 Surface and Volume Properties
  Accessible surface: 809.603  Positive charged surface: 522.497  Negative charged surface: 270.727  Volume: 449.5
  Hydrophobic surface: 708.434  Hydrophilic surface: 101.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.