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PUBCHEM-ZINC02556946

 MMsINC code: MMs02900552
Type: Neutral
Formula: C5H11NO
SMILES:   O(CCCN)C=C
InChI:   InChI=1/C5H11NO/c1-2-7-5-3-4-6/h2H,1,3-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.00635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 101.149 g/mol  logS: 0.23249  SlogP: 0.4953  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0411395  Sterimol/B1: 2.45257  Sterimol/B2: 2.54588  Sterimol/B3: 2.55734
  Sterimol/B4: 3.24374  Sterimol/L: 11.7649 
 
 Surface and Volume Properties
  Accessible surface: 314.818  Positive charged surface: 228.286  Negative charged surface: 86.5321  Volume: 117.375
  Hydrophobic surface: 199.341  Hydrophilic surface: 115.477
 
 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


MMs02900553
PUBCHEM-ZINC02556946