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PUBCHEM-ZINC05497424

 MMsINC code: MMs03286883
Type: Neutral
Formula: C9H11NO5
SMILES:   O1C2N(C(=O)C2C(O)C)C(C(O)=O)=C1C
InChI:   InChI=1/C9H11NO5/c1-3(11)5-7(12)10-6(9(13)14)4(2)15-8(5)10/h3,5,8,11H,1-2H3,(H,13,14)/t3-,5-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=112.09 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.189 g/mol  logS: -0.37766  SlogP: -0.502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223291  Sterimol/B1: 2.45111  Sterimol/B2: 3.2412  Sterimol/B3: 3.98122
  Sterimol/B4: 5.87564  Sterimol/L: 10.9731 
 
 Surface and Volume Properties
  Accessible surface: 381.283  Positive charged surface: 213.73  Negative charged surface: 128.51  Volume: 183
  Hydrophobic surface: 183.645  Hydrophilic surface: 197.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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


MMs03286884
PUBCHEM-ZINC05497424