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NCID-ZINC01606078

 MMsINC code: MMs02258137
Type: Neutral
Formula: C8H13NO6
SMILES:   O(CC)C(=O)NC(C(OC)=O)C(OC)=O
InChI:   InChI=1/C8H13NO6/c1-4-15-8(12)9-5(6(10)13-2)7(11)14-3/h5H,4H2,1-3H3,(H,9,12)

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Potential Energy
Epot(MMFF94)=19.9782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.193 g/mol  logS: -0.98348  SlogP: -0.5529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047433  Sterimol/B1: 2.49783  Sterimol/B2: 3.47604  Sterimol/B3: 4.31856
  Sterimol/B4: 5.50326  Sterimol/L: 14.1005 
 
 Surface and Volume Properties
  Accessible surface: 450.361  Positive charged surface: 345.827  Negative charged surface: 104.534  Volume: 195.25
  Hydrophobic surface: 301.679  Hydrophilic surface: 148.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.