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ACROSORGANICS-ZINC01596545

 MMsINC code: MMs00009735
Type: Neutral
Formula: C7H8O2
SMILES:   o1c(ccc1C)C(=O)C
InChI:   InChI=1/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.3651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.139 g/mol  logS: -1.76211  SlogP: 1.79062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349285  Sterimol/B1: 2.37572  Sterimol/B2: 2.42072  Sterimol/B3: 2.51203
  Sterimol/B4: 5.14581  Sterimol/L: 9.8493 
 
 Surface and Volume Properties
  Accessible surface: 311.397  Positive charged surface: 176.018  Negative charged surface: 135.379  Volume: 126.125
  Hydrophobic surface: 263.018  Hydrophilic surface: 48.379
 
 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.