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PUBCHEM-ZINC00395539

 MMsINC code: MMs02673140
Type: Neutral
Formula: C6H8O2
SMILES:   O(C)C1=CC(=O)CC1
InChI:   InChI=1/C6H8O2/c1-8-6-3-2-5(7)4-6/h4H,2-3H2,1H3

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Potential Energy
Epot(MMFF94)=14.8126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.128 g/mol  logS: -0.4268  SlogP: 0.8796  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.074637  Sterimol/B1: 2.38246  Sterimol/B2: 2.3841  Sterimol/B3: 3.15802
  Sterimol/B4: 4.20443  Sterimol/L: 9.25714 
 
 Surface and Volume Properties
  Accessible surface: 287.835  Positive charged surface: 193.984  Negative charged surface: 93.851  Volume: 112.375
  Hydrophobic surface: 223.66  Hydrophilic surface: 64.175
 
 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.