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PUBCHEM-ZINC03652509

 MMsINC code: MMs03034510
Type: Neutral
Formula: C5H11NO4
SMILES:   O(CC(O)C(N)C(O)=O)C
InChI:   InChI=1/C5H11NO4/c1-10-2-3(7)4(6)5(8)9/h3-4,7H,2,6H2,1H3,(H,8,9)/t3-,4-/m0/s1

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Potential Energy
Epot(MMFF94)=47.7221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.146 g/mol  logS: 0.78216  SlogP: -1.5944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879682  Sterimol/B1: 2.71767  Sterimol/B2: 3.14354  Sterimol/B3: 3.30886
  Sterimol/B4: 4.05572  Sterimol/L: 11.1062 
 
 Surface and Volume Properties
  Accessible surface: 329.243  Positive charged surface: 246.043  Negative charged surface: 83.2001  Volume: 136.375
  Hydrophobic surface: 143.604  Hydrophilic surface: 185.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03034511
PUBCHEM-ZINC03652509