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NCID-ZINC01566184

 MMsINC code: MMs02227552
Type: Neutral
Formula: C5H9NO2
SMILES:   OC(=O)C(N)C(C)=C
InChI:   InChI=1/C5H9NO2/c1-3(2)4(6)5(7)8/h4H,1,6H2,2H3,(H,7,8)/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.0948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.132 g/mol  logS: 0.20908  SlogP: -0.0256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.494135  Sterimol/B1: 2.14374  Sterimol/B2: 3.00174  Sterimol/B3: 3.91878
  Sterimol/B4: 4.26971  Sterimol/L: 8.07912 
 
 Surface and Volume Properties
  Accessible surface: 291.751  Positive charged surface: 177.706  Negative charged surface: 114.045  Volume: 115.25
  Hydrophobic surface: 114.1  Hydrophilic surface: 177.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.