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NCID-ZINC04791919

 MMsINC code: MMs02406286
Type: Neutral
Formula: C6H13NO5
SMILES:   OC(C(O)C(O)\C=N\O)C(O)C
InChI:   InChI=1/C6H13NO5/c1-3(8)5(10)6(11)4(9)2-7-12/h2-6,8-12H,1H3/b7-2+/t3-,4+,5+,6+/m0/s1

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Potential Energy
Epot(MMFF94)=72.5128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.172 g/mol  logS: 1.04464  SlogP: -2.0901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979222  Sterimol/B1: 2.78686  Sterimol/B2: 3.05436  Sterimol/B3: 3.38672
  Sterimol/B4: 3.89046  Sterimol/L: 12.7221 
 
 Surface and Volume Properties
  Accessible surface: 361.872  Positive charged surface: 241.479  Negative charged surface: 120.394  Volume: 159.125
  Hydrophobic surface: 122.423  Hydrophilic surface: 239.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.