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ACROSORGANICS-ZINC00163377

 MMsINC code: MMs00006072
Type: Neutral
Formula: C7H8O2
SMILES:   O1C(=CC(=O)C=C1C)C
InChI:   InChI=1/C7H8O2/c1-5-3-7(8)4-6(2)9-5/h3-4H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.9159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.139 g/mol  logS: -1.56926  SlogP: 1.3933  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0428707  Sterimol/B1: 2.43372  Sterimol/B2: 2.51202  Sterimol/B3: 2.51299
  Sterimol/B4: 5.83174  Sterimol/L: 9.43153 
 
 Surface and Volume Properties
  Accessible surface: 306.525  Positive charged surface: 165.58  Negative charged surface: 140.945  Volume: 124.875
  Hydrophobic surface: 256.108  Hydrophilic surface: 50.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.