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PUBCHEM-ZINC05591077

 MMsINC code: MMs03315730
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-/m0/s1

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Potential Energy
Epot(MMFF94)=-10.4516 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: 0.125194  Sterimol/B1: 2.70991  Sterimol/B2: 3.24253  Sterimol/B3: 4.08795
  Sterimol/B4: 4.63669  Sterimol/L: 14.1696 
 
 Surface and Volume Properties
  Accessible surface: 438.656  Positive charged surface: 301.621  Negative charged surface: 137.035  Volume: 206.125
  Hydrophobic surface: 160.897  Hydrophilic surface: 277.759
 
 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


MMs03315731
PUBCHEM-ZINC05591077