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PUBCHEM-ZINC06308600

 MMsINC code: MMs03669286
Type: Neutral
Formula: C20H24N2O6
SMILES:   o1nc(c2c1CC(CC2=O)(C)C)CCC(=O)C1/C(=N/CC(O)=O)/CCCC1=O
InChI:   InChI=1/C20H24N2O6/c1-20(2)8-15(25)19-12(22-28-16(19)9-20)6-7-14(24)18-11(21-10-17(26)27)4-3-5-13(18)23/h18H,3-10H2,1-2H3,(H,26,27)/b21-11+/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=100.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.42 g/mol  logS: -2.81252  SlogP: 2.22614  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0689531  Sterimol/B1: 3.03019  Sterimol/B2: 4.8816  Sterimol/B3: 5.82039
  Sterimol/B4: 5.91734  Sterimol/L: 16.8738 
 
 Surface and Volume Properties
  Accessible surface: 637.548  Positive charged surface: 405.519  Negative charged surface: 232.029  Volume: 356.25
  Hydrophobic surface: 399.993  Hydrophilic surface: 237.555
 
 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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Ions/Tautomers related molecules


MMs03669289
PUBCHEM-ZINC06308600


MMs03669288
PUBCHEM-ZINC06308600


MMs03669287
PUBCHEM-ZINC06308600