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PUBCHEM-ZINC06303470

 MMsINC code: MMs03668320
Type: Tautomer
Formula: C22H28N2O6
SMILES:   o1nc(c2c1CCCC2=O)CCC(=O)C1/C(=N/CCCCCC(O)=O)/CCCC1=O
InChI:   InChI=1/C22H28N2O6/c25-16-7-4-6-14(23-13-3-1-2-10-20(28)29)21(16)18(27)12-11-15-22-17(26)8-5-9-19(22)30-24-15/h21H,1-13H2,(H,28,29)/b23-14+/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=57.1343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.474 g/mol  logS: -2.26931  SlogP: 3.15044  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0333695  Sterimol/B1: 3.22111  Sterimol/B2: 3.61816  Sterimol/B3: 4.59231
  Sterimol/B4: 7.30698  Sterimol/L: 21.5305 
 
 Surface and Volume Properties
  Accessible surface: 727.452  Positive charged surface: 483.844  Negative charged surface: 243.608  Volume: 390.25
  Hydrophobic surface: 508.881  Hydrophilic surface: 218.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 1
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Parent related molecule:


MMs03668319
PUBCHEM-ZINC06303470