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PUBCHEM-ZINC05851414

 MMsINC code: MMs03416947
Type: Neutral
Formula: C5H9NO4
SMILES:   OC1C(NCC1O)C(O)=O
InChI:   InChI=1/C5H9NO4/c7-2-1-6-3(4(2)8)5(9)10/h2-4,6-8H,1H2,(H,9,10)/t2-,3+,4+/m1/s1

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Potential Energy
Epot(MMFF94)=45.5313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.13 g/mol  logS: 0.90292  SlogP: -2.2354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209072  Sterimol/B1: 2.52717  Sterimol/B2: 2.55041  Sterimol/B3: 3.80693
  Sterimol/B4: 5.09386  Sterimol/L: 9.49851 
 
 Surface and Volume Properties
  Accessible surface: 304.522  Positive charged surface: 213.569  Negative charged surface: 90.9531  Volume: 124.875
  Hydrophobic surface: 93.1169  Hydrophilic surface: 211.4051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03416948
PUBCHEM-ZINC05851414