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PUBCHEM-ZINC04202759

 MMsINC code: MMs03099018
Type: Neutral
Formula: C11H12O
SMILES:   O=C1CCc2c(C1)cccc2C
InChI:   InChI=1/C11H12O/c1-8-3-2-4-9-7-10(12)5-6-11(8)9/h2-4H,5-7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.216 g/mol  logS: -2.29097  SlogP: 2.05276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811853  Sterimol/B1: 2.15956  Sterimol/B2: 2.71056  Sterimol/B3: 2.99874
  Sterimol/B4: 6.3851  Sterimol/L: 10.2393 
 
 Surface and Volume Properties
  Accessible surface: 349.442  Positive charged surface: 215.227  Negative charged surface: 134.215  Volume: 166.375
  Hydrophobic surface: 304.807  Hydrophilic surface: 44.635
 
 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.