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ACROSORGANICS-ZINC03860985

 MMsINC code: MMs00015685
Type: Neutral
Formula: C6H8O2
SMILES:   O=C1CCC(=O)CC1
InChI:   InChI=1/C6H8O2/c7-5-1-2-6(8)4-3-5/h1-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.76584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.128 g/mol  logS: 0.07024  SlogP: 0.6986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270327  Sterimol/B1: 2.57088  Sterimol/B2: 3.12245  Sterimol/B3: 3.45662
  Sterimol/B4: 4.88645  Sterimol/L: 7.24419 
 
 Surface and Volume Properties
  Accessible surface: 274.235  Positive charged surface: 165.508  Negative charged surface: 108.727  Volume: 109.125
  Hydrophobic surface: 185.423  Hydrophilic surface: 88.812
 
 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.