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ACROSORGANICS-ZINC01720173

 MMsINC code: MMs00011639
Type: Neutral
Formula: C4H7FO2
SMILES:   FCC(OCC)=O
InChI:   InChI=1/C4H7FO2/c1-2-7-4(6)3-5/h2-3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.0998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 106.096 g/mol  logS: -0.64961  SlogP: 0.519  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0706949  Sterimol/B1: 2.11406  Sterimol/B2: 2.37473  Sterimol/B3: 2.37576
  Sterimol/B4: 3.74005  Sterimol/L: 9.86001 
 
 Surface and Volume Properties
  Accessible surface: 274.54  Positive charged surface: 181.384  Negative charged surface: 93.1561  Volume: 96.125
  Hydrophobic surface: 148.776  Hydrophilic surface: 125.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.