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NCID-ZINC01683663

 MMsINC code: MMs02317281
Type: Neutral
Formula: C4H8O2
SMILES:   OC(CC=O)C
InChI:   InChI=1/C4H8O2/c1-4(6)2-3-5/h3-4,6H,2H2,1H3/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.87012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 88.106 g/mol  logS: 0.37032  SlogP: -0.0438  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.198546  Sterimol/B1: 2.62845  Sterimol/B2: 2.74024  Sterimol/B3: 2.76557
  Sterimol/B4: 3.8442  Sterimol/L: 8.67193 
 
 Surface and Volume Properties
  Accessible surface: 257.077  Positive charged surface: 175.773  Negative charged surface: 81.3038  Volume: 91.125
  Hydrophobic surface: 129.237  Hydrophilic surface: 127.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.