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PUBCHEM-ZINC05761153

 MMsINC code: MMs03374389
Type: Neutral
Formula: C11H20N2O6
SMILES:   O(\[N+](\[O-])=C/C(=O)NC(C(C)C)C(O)C(C(O)=O)C)C
InChI:   InChI=1/C11H20N2O6/c1-6(2)9(10(15)7(3)11(16)17)12-8(14)5-13(18)19-4/h5-7,9-10,15H,1-4H3,(H,12,14)(H,16,17)/b13-5-/t7-,9+,10-/m1/s1

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Potential Energy
Epot(MMFF94)=52.7462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.289 g/mol  logS: -0.96424  SlogP: -0.6487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122308  Sterimol/B1: 2.53527  Sterimol/B2: 3.17473  Sterimol/B3: 3.7965
  Sterimol/B4: 7.91778  Sterimol/L: 13.7638 
 
 Surface and Volume Properties
  Accessible surface: 496.239  Positive charged surface: 329.086  Negative charged surface: 167.153  Volume: 254
  Hydrophobic surface: 276.935  Hydrophilic surface: 219.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03374390
PUBCHEM-ZINC05761153