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PUBCHEM-ZINC05131747

 MMsINC code: MMs03206621
Type: Neutral
Formula: C4H7NO4
SMILES:   OC(CC(=O)N)C(O)=O
InChI:   InChI=1/C4H7NO4/c5-3(7)1-2(6)4(8)9/h2,6H,1H2,(H2,5,7)(H,8,9)/t2-/m0/s1

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Potential Energy
Epot(MMFF94)=6.76088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.103 g/mol  logS: 0.45568  SlogP: -1.6927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114267  Sterimol/B1: 2.57127  Sterimol/B2: 2.70671  Sterimol/B3: 3.18402
  Sterimol/B4: 3.97453  Sterimol/L: 9.63454 
 
 Surface and Volume Properties
  Accessible surface: 293.585  Positive charged surface: 184.889  Negative charged surface: 108.696  Volume: 111.25
  Hydrophobic surface: 48.8084  Hydrophilic surface: 244.7766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03206622
PUBCHEM-ZINC05131747