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ACROSORGANICS-ZINC03860410

 MMsINC code: MMs00015384
Type: Neutral
Formula: C8H12O
SMILES:   O=C1CC(CC(=C1)C)C
InChI:   InChI=1/C8H12O/c1-6-3-7(2)5-8(9)4-6/h4,7H,3,5H2,1-2H3/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.2477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.183 g/mol  logS: -1.70123  SlogP: 1.9317  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.11381  Sterimol/B1: 2.45529  Sterimol/B2: 2.86051  Sterimol/B3: 2.96303
  Sterimol/B4: 5.86724  Sterimol/L: 9.66211 
 
 Surface and Volume Properties
  Accessible surface: 316.408  Positive charged surface: 208.714  Negative charged surface: 107.694  Volume: 139.125
  Hydrophobic surface: 244.568  Hydrophilic surface: 71.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.