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PUBCHEM-ZINC01843697

 MMsINC code: MMs02822733
Type: Neutral
Formula: C6H13NO3
SMILES:   O(CC(C)C)C(=O)NCO
InChI:   InChI=1/C6H13NO3/c1-5(2)3-10-6(9)7-4-8/h5,8H,3-4H2,1-2H3,(H,7,9)

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Potential Energy
Epot(MMFF94)=-23.2097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.174 g/mol  logS: -0.07364  SlogP: 0.3184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054426  Sterimol/B1: 2.46456  Sterimol/B2: 2.85099  Sterimol/B3: 2.90466
  Sterimol/B4: 4.45921  Sterimol/L: 12.4479 
 
 Surface and Volume Properties
  Accessible surface: 363.879  Positive charged surface: 273.578  Negative charged surface: 90.3005  Volume: 148.375
  Hydrophobic surface: 184.867  Hydrophilic surface: 179.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.