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PUBCHEM-ZINC05591144

 MMsINC code: MMs03315792
Type: Neutral
Formula: C9H16N2O5
SMILES:   OC(=O)C(C(NC(=O)N)C(O)=O)CCCC
InChI:   InChI=1/C9H16N2O5/c1-2-3-4-5(7(12)13)6(8(14)15)11-9(10)16/h5-6H,2-4H2,1H3,(H,12,13)(H,14,15)(H3,10,11,16)/t5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=-8.76472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.236 g/mol  logS: -1.33135  SlogP: -0.0011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114235  Sterimol/B1: 2.66684  Sterimol/B2: 3.3946  Sterimol/B3: 3.96779
  Sterimol/B4: 4.62592  Sterimol/L: 14.2101 
 
 Surface and Volume Properties
  Accessible surface: 442.582  Positive charged surface: 305.361  Negative charged surface: 137.221  Volume: 208.125
  Hydrophobic surface: 161.419  Hydrophilic surface: 281.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules


MMs03315793
PUBCHEM-ZINC05591144