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PUBCHEM-ZINC03869585

 MMsINC code: MMs03078688
Type: Neutral
Formula: C16H20N2O8
SMILES:   O1C(C(O)=O)C(O)C(O)C(O)C1OC1CC(N(C)C1=O)c1cccnc1
InChI:   InChI=1/C16H20N2O8/c1-18-8(7-3-2-4-17-6-7)5-9(14(18)22)25-16-12(21)10(19)11(20)13(26-16)15(23)24/h2-4,6,8-13,16,19-21H,5H2,1H3,(H,23,24)/t8-,9+,10-,11+,12-,13-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.342 g/mol  logS: -0.22056  SlogP: -1.6423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652299  Sterimol/B1: 2.52374  Sterimol/B2: 2.91436  Sterimol/B3: 4.53687
  Sterimol/B4: 6.40563  Sterimol/L: 16.5113 
 
 Surface and Volume Properties
  Accessible surface: 578.07  Positive charged surface: 425.653  Negative charged surface: 152.417  Volume: 314.875
  Hydrophobic surface: 340.357  Hydrophilic surface: 237.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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


MMs03078689
PUBCHEM-ZINC03869585