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PUBCHEM-ZINC05847802

 MMsINC code: MMs03414804
Type: Neutral
Formula: C5H9NO3
SMILES:   OC1C(O)CCNC1=O
InChI:   InChI=1/C5H9NO3/c7-3-1-2-6-5(9)4(3)8/h3-4,7-8H,1-2H2,(H,6,9)/t3-,4+/m1/s1

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Potential Energy
Epot(MMFF94)=22.4892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.131 g/mol  logS: 0.29136  SlogP: -1.7719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175711  Sterimol/B1: 2.56903  Sterimol/B2: 2.66703  Sterimol/B3: 3.18976
  Sterimol/B4: 5.50557  Sterimol/L: 8.28807 
 
 Surface and Volume Properties
  Accessible surface: 286.117  Positive charged surface: 209.453  Negative charged surface: 76.6635  Volume: 115.625
  Hydrophobic surface: 124.45  Hydrophilic surface: 161.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.