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APOLLO-ZINC04288795

 MMsINC code: MMs00058543
Type: Neutral
Formula: C10H10O2
SMILES:   Oc1c2CC(=O)CCc2ccc1
InChI:   InChI=1/C10H10O2/c11-8-5-4-7-2-1-3-10(12)9(7)6-8/h1-3,12H,4-6H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.188 g/mol  logS: -1.4551  SlogP: 1.44994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785983  Sterimol/B1: 2.74172  Sterimol/B2: 2.95872  Sterimol/B3: 3.01398
  Sterimol/B4: 5.3795  Sterimol/L: 10.0708 
 
 Surface and Volume Properties
  Accessible surface: 344.316  Positive charged surface: 212.598  Negative charged surface: 131.718  Volume: 158.125
  Hydrophobic surface: 256.304  Hydrophilic surface: 88.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.