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PUBCHEM-ZINC05113600

 MMsINC code: MMs03201810
Type: Neutral
Formula: C2H5NO2
SMILES:   OCCN=O
InChI:   InChI=1/C2H5NO2/c4-2-1-3-5/h4H,1-2H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.82316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 75.067 g/mol  logS: 0.18458  SlogP: -0.2549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212273  Sterimol/B1: 2.22068  Sterimol/B2: 2.49022  Sterimol/B3: 3.00518
  Sterimol/B4: 3.35491  Sterimol/L: 7.85663 
 
 Surface and Volume Properties
  Accessible surface: 224.923  Positive charged surface: 137.593  Negative charged surface: 87.3303  Volume: 68.375
  Hydrophobic surface: 172.1  Hydrophilic surface: 52.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.