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NCID-ZINC01707770

 MMsINC code: MMs02335889
Type: Neutral
Formula: C7H11NO4
SMILES:   O(C(=O)C)C1CC(NC1)C(O)=O
InChI:   InChI=1/C7H11NO4/c1-4(9)12-5-2-6(7(10)11)8-3-5/h5-6,8H,2-3H2,1H3,(H,10,11)/t5-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=32.5791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.168 g/mol  logS: -0.11946  SlogP: -0.6354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874295  Sterimol/B1: 2.62048  Sterimol/B2: 2.82754  Sterimol/B3: 3.45196
  Sterimol/B4: 4.15668  Sterimol/L: 12.3297 
 
 Surface and Volume Properties
  Accessible surface: 367.352  Positive charged surface: 247.787  Negative charged surface: 119.564  Volume: 155.25
  Hydrophobic surface: 204.324  Hydrophilic surface: 163.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02335890
NCID-ZINC01707770