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PUBCHEM-ZINC06360522

 MMsINC code: MMs03686220
Type: Neutral
Formula: C6H9NO6
SMILES:   O(C(=O)CC(N)C(O)=O)CC(O)=O
InChI:   InChI=1/C6H9NO6/c7-3(6(11)12)1-5(10)13-2-4(8)9/h3H,1-2,7H2,(H,8,9)(H,11,12)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=24.2303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.139 g/mol  logS: 0.43633  SlogP: -1.5838  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0526925  Sterimol/B1: 2.57391  Sterimol/B2: 2.75693  Sterimol/B3: 3.115
  Sterimol/B4: 4.14144  Sterimol/L: 13.1632 
 
 Surface and Volume Properties
  Accessible surface: 378.834  Positive charged surface: 238.657  Negative charged surface: 140.178  Volume: 155.375
  Hydrophobic surface: 95.0096  Hydrophilic surface: 283.8244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03686221
PUBCHEM-ZINC06360522