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PUBCHEM-ZINC06091226

 MMsINC code: MMs03537208
Type: Neutral
Formula: C9H13N2O4+
SMILES:   O1C2COC1C(O)(O)CC2[n+]1cc[nH]c1
InChI:   InChI=1/C9H12N2O4/c12-9(13)3-6(11-2-1-10-5-11)7-4-14-8(9)15-7/h1-2,5-8,12-13H,3-4H2/p+1/t6-,7+,8+/m0/s1

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Potential Energy
Epot(MMFF94)=84.3178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.213 g/mol  logS: -0.17506  SlogP: -1.2351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27683  Sterimol/B1: 2.81797  Sterimol/B2: 3.46471  Sterimol/B3: 4.05558
  Sterimol/B4: 4.81711  Sterimol/L: 10.0242 
 
 Surface and Volume Properties
  Accessible surface: 365.97  Positive charged surface: 309.656  Negative charged surface: 56.3139  Volume: 183.5
  Hydrophobic surface: 173.699  Hydrophilic surface: 192.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 3
 
 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.