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NCID-ZINC01858411

 MMsINC code: MMs02372802
Type: Neutral
Formula: C5H7NO2
SMILES:   OC(=O)CNCC#C
InChI:   InChI=1/C5H7NO2/c1-2-3-6-4-5(7)8/h1,6H,3-4H2,(H,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.6327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 113.116 g/mol  logS: -0.27197  SlogP: -0.706192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422025  Sterimol/B1: 2.22843  Sterimol/B2: 2.52476  Sterimol/B3: 2.70625
  Sterimol/B4: 3.56072  Sterimol/L: 11.467 
 
 Surface and Volume Properties
  Accessible surface: 307.417  Positive charged surface: 168.876  Negative charged surface: 138.541  Volume: 113.125
  Hydrophobic surface: 157.707  Hydrophilic surface: 149.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.