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PUBCHEM-ZINC03872047

 MMsINC code: MMs03080937
Type: Neutral
Formula: C7H9NO5
SMILES:   O=C1CC(NC(C1)C(O)=O)C(O)=O
InChI:   InChI=1/C7H9NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h4-5,8H,1-2H2,(H,10,11)(H,12,13)/t4-,5-/m1/s1

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Potential Energy
Epot(MMFF94)=39.5027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.151 g/mol  logS: 0.40681  SlogP: -1.1547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256428  Sterimol/B1: 2.62192  Sterimol/B2: 2.85373  Sterimol/B3: 3.80591
  Sterimol/B4: 4.78545  Sterimol/L: 10.15 
 
 Surface and Volume Properties
  Accessible surface: 339.727  Positive charged surface: 199.275  Negative charged surface: 140.452  Volume: 152.375
  Hydrophobic surface: 105.028  Hydrophilic surface: 234.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs03080938
PUBCHEM-ZINC03872047