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AURORAFEINCHEMIE-ZINC04044721

 MMsINC code: MMs00464363
Type: Neutral
Formula: C20H19NO6
SMILES:   O1C23C(C(C1C=C2)C(O)=O)C(=O)N(Cc1cc2OCOc2cc1)C3C(C)=C
InChI:   InChI=1/C20H19NO6/c1-10(2)17-20-6-5-13(27-20)15(19(23)24)16(20)18(22)21(17)8-11-3-4-12-14(7-11)26-9-25-12/h3-7,13,15-17H,1,8-9H2,2H3,(H,23,24)/t13-,15-,16+,17-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.373 g/mol  logS: -2.49708  SlogP: 1.993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22327  Sterimol/B1: 2.83369  Sterimol/B2: 3.6328  Sterimol/B3: 5.77804
  Sterimol/B4: 8.01996  Sterimol/L: 13.6224 
 
 Surface and Volume Properties
  Accessible surface: 563.435  Positive charged surface: 364.593  Negative charged surface: 198.842  Volume: 329.25
  Hydrophobic surface: 338.521  Hydrophilic surface: 224.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00464364
AURORAFEINCHEMIE-ZINC04044721