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NCID-ZINC01571059

 MMsINC code: MMs02231261
Type: Neutral
Formula: C4H9NO3
SMILES:   O(CC)C(=O)NCO
InChI:   InChI=1/C4H9NO3/c1-2-8-4(7)5-3-6/h6H,2-3H2,1H3,(H,5,7)

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Potential Energy
Epot(MMFF94)=-28.1057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 119.12 g/mol  logS: 0.3299  SlogP: -0.3177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555322  Sterimol/B1: 2.62906  Sterimol/B2: 2.65363  Sterimol/B3: 2.66359
  Sterimol/B4: 3.34676  Sterimol/L: 11.1681 
 
 Surface and Volume Properties
  Accessible surface: 307.151  Positive charged surface: 230.901  Negative charged surface: 76.2492  Volume: 113.25
  Hydrophobic surface: 143.182  Hydrophilic surface: 163.969
 
 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.