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PUBCHEM-ZINC05829539

 MMsINC code: MMs03404631
Type: Ionized
Formula: C5H8NO5-
SMILES:   OCC([NH2+]CC(=O)[O-])C(=O)[O-]
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)/p-1/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=29.0409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.121 g/mol  logS: 0.35687  SlogP: -5.5895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193225  Sterimol/B1: 2.46603  Sterimol/B2: 2.88372  Sterimol/B3: 3.49973
  Sterimol/B4: 4.81045  Sterimol/L: 10.6207 
 
 Surface and Volume Properties
  Accessible surface: 326.406  Positive charged surface: 181.71  Negative charged surface: 144.696  Volume: 133.25
  Hydrophobic surface: 87.6749  Hydrophilic surface: 238.7311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 1
  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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Parent related molecule:


MMs03404630
PUBCHEM-ZINC05829539