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NCID-ZINC01587149

 MMsINC code: MMs02243080
Type: Neutral
Formula: C5H9NO5
SMILES:   OC(=O)C(NCC(O)=O)CO
InChI:   InChI=1/C5H9NO5/c7-2-3(5(10)11)6-1-4(8)9/h3,6-7H,1-2H2,(H,8,9)(H,10,11)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=42.9029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.129 g/mol  logS: 0.85338  SlogP: -1.8939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132516  Sterimol/B1: 2.48217  Sterimol/B2: 2.68339  Sterimol/B3: 3.4229
  Sterimol/B4: 4.85182  Sterimol/L: 11.2162 
 
 Surface and Volume Properties
  Accessible surface: 339.59  Positive charged surface: 223.913  Negative charged surface: 115.677  Volume: 135.875
  Hydrophobic surface: 86.5994  Hydrophilic surface: 252.9906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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


MMs02243081
NCID-ZINC01587149