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ACROSORGANICS-ZINC01683671

 MMsINC code: MMs00010863
Type: Neutral
Formula: C6H10O2
SMILES:   O=C(CCC(=O)C)C
InChI:   InChI=1/C6H10O2/c1-5(7)3-4-6(2)8/h3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.92184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.144 g/mol  logS: -0.0318  SlogP: 0.9446  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0563145  Sterimol/B1: 2.3756  Sterimol/B2: 2.51207  Sterimol/B3: 3.35559
  Sterimol/B4: 3.52355  Sterimol/L: 10.8366 
 
 Surface and Volume Properties
  Accessible surface: 309.267  Positive charged surface: 198.018  Negative charged surface: 111.248  Volume: 122.5
  Hydrophobic surface: 233.695  Hydrophilic surface: 75.572
 
 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.