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PUBCHEM-ZINC05159333

 MMsINC code: MMs03215187
Type: Neutral
Formula: C4H7NO2
SMILES:   O=C(C(=O)NC)C
InChI:   InChI=1/C4H7NO2/c1-3(6)4(7)5-2/h1-2H3,(H,5,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.1517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 101.105 g/mol  logS: -0.10182  SlogP: -0.6786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046874  Sterimol/B1: 2.37482  Sterimol/B2: 2.37556  Sterimol/B3: 2.9027
  Sterimol/B4: 3.73157  Sterimol/L: 9.65839 
 
 Surface and Volume Properties
  Accessible surface: 267.934  Positive charged surface: 188.443  Negative charged surface: 79.4905  Volume: 98.375
  Hydrophobic surface: 170.235  Hydrophilic surface: 97.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.