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PUBCHEM-ZINC04774431

 MMsINC code: MMs03169278
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)=139.116 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: 0.160398  Sterimol/B1: 2.59305  Sterimol/B2: 4.34904  Sterimol/B3: 4.35738
  Sterimol/B4: 11.1642  Sterimol/L: 13.3699 
 
 Surface and Volume Properties
  Accessible surface: 610.931  Positive charged surface: 413.908  Negative charged surface: 191.239  Volume: 343.25
  Hydrophobic surface: 395.839  Hydrophilic surface: 215.092
 
 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.