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ACROSORGANICS-ZINC00394788

 MMsINC code: MMs00007433
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.83275 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: 0.138371  Sterimol/B1: 2.01192  Sterimol/B2: 3.00861  Sterimol/B3: 3.07294
  Sterimol/B4: 5.70745  Sterimol/L: 9.34213 
 
 Surface and Volume Properties
  Accessible surface: 319.702  Positive charged surface: 215.08  Negative charged surface: 104.622  Volume: 129.875
  Hydrophobic surface: 239.461  Hydrophilic surface: 80.241
 
 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.