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NCID-ZINC04758442

 MMsINC code: MMs02400719
Type: Neutral
Formula: C5H8O2
SMILES:   O(\C=C/C(=O)C)C
InChI:   InChI=1/C5H8O2/c1-5(6)3-4-7-2/h3-4H,1-2H3/b4-3-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.7601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.117 g/mol  logS: -0.22268  SlogP: 0.7355  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0368196  Sterimol/B1: 2.37494  Sterimol/B2: 2.37517  Sterimol/B3: 2.8852
  Sterimol/B4: 3.56604  Sterimol/L: 9.62224 
 
 Surface and Volume Properties
  Accessible surface: 285.438  Positive charged surface: 201.206  Negative charged surface: 84.2321  Volume: 107.5
  Hydrophobic surface: 248.004  Hydrophilic surface: 37.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.