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PUBCHEM-ZINC03650513

 MMsINC code: MMs03033877
Type: Neutral
Formula: C4H5NO2
SMILES:   OC(=O)C#CCN
InChI:   InChI=1/C4H5NO2/c5-3-1-2-4(6)7/h3,5H2,(H,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-9.57145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 99.089 g/mol  logS: -0.20598  SlogP: -0.966892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627818  Sterimol/B1: 2.10776  Sterimol/B2: 2.60164  Sterimol/B3: 2.76519
  Sterimol/B4: 3.28932  Sterimol/L: 10.0967 
 
 Surface and Volume Properties
  Accessible surface: 279.02  Positive charged surface: 160.05  Negative charged surface: 118.97  Volume: 94
  Hydrophobic surface: 69.3162  Hydrophilic surface: 209.7038
 
 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.