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ACROSORGANICS-ZINC03860149

 MMsINC code: MMs00015278
Type: Neutral
Formula: C8H12O
SMILES:   O=C(C)C=1CCCCC=1
InChI:   InChI=1/C8H12O/c1-7(9)8-5-3-2-4-6-8/h5H,2-4,6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.183 g/mol  logS: -1.70123  SlogP: 2.0758  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102851  Sterimol/B1: 2.89962  Sterimol/B2: 2.98064  Sterimol/B3: 3.59734
  Sterimol/B4: 4.09218  Sterimol/L: 10.1488 
 
 Surface and Volume Properties
  Accessible surface: 311.827  Positive charged surface: 212.549  Negative charged surface: 99.278  Volume: 137.875
  Hydrophobic surface: 258.554  Hydrophilic surface: 53.273
 
 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.