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PUBCHEM-ZINC02047740

 MMsINC code: MMs02865542
Type: Neutral
Formula: C8H10N2O5
SMILES:   o1nc(C(O)=O)c(CC(N)C(O)=O)c1C
InChI:   InChI=1/C8H10N2O5/c1-3-4(2-5(9)7(11)12)6(8(13)14)10-15-3/h5H,2,9H2,1H3,(H,11,12)(H,13,14)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=55.8004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.177 g/mol  logS: -0.18917  SlogP: -0.36441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120939  Sterimol/B1: 2.28375  Sterimol/B2: 2.53954  Sterimol/B3: 3.5105
  Sterimol/B4: 7.44764  Sterimol/L: 10.6135 
 
 Surface and Volume Properties
  Accessible surface: 380.673  Positive charged surface: 208.247  Negative charged surface: 172.425  Volume: 176.875
  Hydrophobic surface: 128.93  Hydrophilic surface: 251.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs02865543
PUBCHEM-ZINC02047740