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NCID-ZINC01555667

 MMsINC code: MMs02219306
Type: Neutral
Formula: C6H9NO2
SMILES:   O(CC#C)C(=O)NCC
InChI:   InChI=1/C6H9NO2/c1-3-5-9-6(8)7-4-2/h1H,4-5H2,2H3,(H,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-16.1185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.143 g/mol  logS: -1.08579  SlogP: 0.365708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029913  Sterimol/B1: 2.37479  Sterimol/B2: 2.37585  Sterimol/B3: 2.44756
  Sterimol/B4: 3.99128  Sterimol/L: 12.8696 
 
 Surface and Volume Properties
  Accessible surface: 339.663  Positive charged surface: 205.019  Negative charged surface: 134.644  Volume: 133.25
  Hydrophobic surface: 219.522  Hydrophilic surface: 120.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.