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PUBCHEM-ZINC05766407

 MMsINC code: MMs03379569
Type: Neutral
Formula: C8H12O
SMILES:   O=C(C)C=1CCCC=1C
InChI:   InChI=1/C8H12O/c1-6-4-3-5-8(6)7(2)9/h3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.7619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.183 g/mol  logS: -1.51641  SlogP: 2.0758  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109918  Sterimol/B1: 1.969  Sterimol/B2: 2.71439  Sterimol/B3: 2.75237
  Sterimol/B4: 6.13679  Sterimol/L: 9.24226 
 
 Surface and Volume Properties
  Accessible surface: 316.883  Positive charged surface: 216.343  Negative charged surface: 100.54  Volume: 140.5
  Hydrophobic surface: 279.956  Hydrophilic surface: 36.927
 
 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.