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ACROSORGANICS-ZINC01663923

 MMsINC code: MMs00010363
Type: Neutral
Formula: C6H10O2
SMILES:   O=C(C(=O)C)CCC
InChI:   InChI=1/C6H10O2/c1-3-4-6(8)5(2)7/h3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.0324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.144 g/mol  logS: -0.98495  SlogP: 0.9446  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0554539  Sterimol/B1: 2.37469  Sterimol/B2: 2.376  Sterimol/B3: 3.33651
  Sterimol/B4: 3.36023  Sterimol/L: 10.9737 
 
 Surface and Volume Properties
  Accessible surface: 307.199  Positive charged surface: 200.807  Negative charged surface: 106.392  Volume: 123.375
  Hydrophobic surface: 210.919  Hydrophilic surface: 96.28
 
 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.