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ACROSORGANICS-ZINC00394787

 MMsINC code: MMs00007432
Type: Neutral
Formula: C6H12O2
SMILES:   O(C(CC)C)C(=O)C
InChI:   InChI=1/C6H12O2/c1-4-5(2)8-6(3)7/h5H,4H2,1-3H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.83069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.16 g/mol  logS: -0.86226  SlogP: 1.348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138414  Sterimol/B1: 2.01189  Sterimol/B2: 3.00951  Sterimol/B3: 3.07292
  Sterimol/B4: 5.70667  Sterimol/L: 9.55763 
 
 Surface and Volume Properties
  Accessible surface: 318.501  Positive charged surface: 215.923  Negative charged surface: 102.578  Volume: 129.5
  Hydrophobic surface: 239.889  Hydrophilic surface: 78.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.