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NCID-ZINC01725811

 MMsINC code: MMs02349587
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)=17.3752 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: 0.0686788  Sterimol/B1: 3.03523  Sterimol/B2: 3.31228  Sterimol/B3: 4.61231
  Sterimol/B4: 4.74091  Sterimol/L: 12.8792 
 
 Surface and Volume Properties
  Accessible surface: 421.525  Positive charged surface: 238.295  Negative charged surface: 183.23  Volume: 191.75
  Hydrophobic surface: 187.837  Hydrophilic surface: 233.688
 
 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


MMs02349588
NCID-ZINC01725811