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PUBCHEM-ZINC06360450

 MMsINC code: MMs03686154
Type: Neutral
Formula: C9H16N2O6
SMILES:   OC(=O)C(N)CCCCNC(C(O)=O)C(O)=O
InChI:   InChI=1/C9H16N2O6/c10-5(7(12)13)3-1-2-4-11-6(8(14)15)9(16)17/h5-6,11H,1-4,10H2,(H,12,13)(H,14,15)(H,16,17)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=49.0409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.235 g/mol  logS: 0.35833  SlogP: -1.304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653268  Sterimol/B1: 3.0907  Sterimol/B2: 3.36644  Sterimol/B3: 3.72788
  Sterimol/B4: 3.79652  Sterimol/L: 15.3921 
 
 Surface and Volume Properties
  Accessible surface: 471.479  Positive charged surface: 312.604  Negative charged surface: 158.876  Volume: 217.25
  Hydrophobic surface: 138.451  Hydrophilic surface: 333.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  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


MMs03686155
PUBCHEM-ZINC06360450