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NCID-ZINC01725813

 MMsINC code: MMs02349591
Type: Neutral
Formula: C8H11NO7
SMILES:   O(C(C(OC(=O)C)C(O)=O)C(=O)N)C(=O)C
InChI:   InChI=1/C8H11NO7/c1-3(10)15-5(7(9)12)6(8(13)14)16-4(2)11/h5-6H,1-2H3,(H2,9,12)(H,13,14)/t5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=17.0899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.176 g/mol  logS: -0.696  SlogP: -1.5803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287892  Sterimol/B1: 2.5164  Sterimol/B2: 3.81473  Sterimol/B3: 5.45259
  Sterimol/B4: 5.48219  Sterimol/L: 12.0726 
 
 Surface and Volume Properties
  Accessible surface: 432.394  Positive charged surface: 241.543  Negative charged surface: 190.851  Volume: 191.75
  Hydrophobic surface: 191.123  Hydrophilic surface: 241.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02349592
NCID-ZINC01725813