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PUBCHEM-ZINC06470891

 MMsINC code: MMs03751879
Type: Tautomer
Formula: C21H26N2O6
SMILES:   o1nc(c2c1CCCC2=O)CCC(=O)C1/C(=N\C(C(O)=O)C)/CC(CC1=O)(C)C
InChI:   InChI=1/C21H26N2O6/c1-11(20(27)28)22-13-9-21(2,3)10-16(26)18(13)15(25)8-7-12-19-14(24)5-4-6-17(19)29-23-12/h11,18H,4-10H2,1-3H3,(H,27,28)/b22-13-/t11-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=128.739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.447 g/mol  logS: -3.13973  SlogP: 2.61464  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0854413  Sterimol/B1: 2.4007  Sterimol/B2: 3.0806  Sterimol/B3: 4.91671
  Sterimol/B4: 7.57208  Sterimol/L: 17.0273 
 
 Surface and Volume Properties
  Accessible surface: 610.168  Positive charged surface: 401.035  Negative charged surface: 209.132  Volume: 369.875
  Hydrophobic surface: 416.414  Hydrophilic surface: 193.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03751878
PUBCHEM-ZINC06470891