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PUBCHEM-ZINC05178820

 MMsINC code: MMs03221042
Type: Neutral
Formula: C4H9NO4
SMILES:   O(CCO)C(=O)NCO
InChI:   InChI=1/C4H9NO4/c6-1-2-9-4(8)5-3-7/h6-7H,1-3H2,(H,5,8)

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Potential Energy
Epot(MMFF94)=-18.8729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.119 g/mol  logS: 0.85965  SlogP: -1.3453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617454  Sterimol/B1: 2.50335  Sterimol/B2: 2.87515  Sterimol/B3: 2.97176
  Sterimol/B4: 3.12052  Sterimol/L: 11.1009 
 
 Surface and Volume Properties
  Accessible surface: 327.749  Positive charged surface: 255.148  Negative charged surface: 72.601  Volume: 118.75
  Hydrophobic surface: 131.756  Hydrophilic surface: 195.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.