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ENAMINE-ZINC03264841

 MMsINC code: MMs01338991
Type: Neutral
Formula: C28H27NO7
SMILES:   o1c2c(cc(OCC(O)CNCc3cc4OCOc4cc3)cc2)c(C(OCC)=O)c1-c1ccccc1
InChI:   InChI=1/C28H27NO7/c1-2-32-28(31)26-22-13-21(9-11-23(22)36-27(26)19-6-4-3-5-7-19)33-16-20(30)15-29-14-18-8-10-24-25(12-18)35-17-34-24/h3-13,20,29-30H,2,14-17H2,1H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.524 g/mol  logS: -7.27211  SlogP: 4.8011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207775  Sterimol/B1: 2.48072  Sterimol/B2: 2.99232  Sterimol/B3: 4.66099
  Sterimol/B4: 9.65826  Sterimol/L: 25.9884 
 
 Surface and Volume Properties
  Accessible surface: 836.958  Positive charged surface: 534.332  Negative charged surface: 297.207  Volume: 456.75
  Hydrophobic surface: 654.829  Hydrophilic surface: 182.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01338992
ENAMINE-ZINC03264841