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PUBCHEM-ZINC06308600

 MMsINC code: MMs03669287
Type: Tautomer
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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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.115 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: 0.0881261  Sterimol/B1: 3.20869  Sterimol/B2: 4.36301  Sterimol/B3: 4.88652
  Sterimol/B4: 6.85192  Sterimol/L: 15.4344 
 
 Surface and Volume Properties
  Accessible surface: 615.133  Positive charged surface: 374.355  Negative charged surface: 240.778  Volume: 352.25
  Hydrophobic surface: 370.419  Hydrophilic surface: 244.714
 
 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:


MMs03669286
PUBCHEM-ZINC06308600