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PUBCHEM-ZINC04774429

 MMsINC code: MMs03169275
Type: Neutral
Formula: C20H20N2O6
SMILES:   O1C(CO)C(O)C(O)C(O)C1n1cc(c2c1cccc2)C(=O)c1cccnc1
InChI:   InChI=1/C20H20N2O6/c23-10-15-17(25)18(26)19(27)20(28-15)22-9-13(12-5-1-2-6-14(12)22)16(24)11-4-3-7-21-8-11/h1-9,15,17-20,23,25-27H,10H2/t15-,17+,18+,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.388 g/mol  logS: -1.74551  SlogP: 0.3352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166974  Sterimol/B1: 2.69514  Sterimol/B2: 4.35459  Sterimol/B3: 4.5189
  Sterimol/B4: 11.273  Sterimol/L: 13.2518 
 
 Surface and Volume Properties
  Accessible surface: 608.03  Positive charged surface: 408.952  Negative charged surface: 193.295  Volume: 345.125
  Hydrophobic surface: 400.372  Hydrophilic surface: 207.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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: no related molecules available.