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ACROSORGANICS-ZINC03860296

 MMsINC code: MMs00015337
Type: Neutral
Formula: C12H22O
SMILES:   O=C1CCCCCCCCCCC1
InChI:   InChI=1/C12H22O/c13-12-10-8-6-4-2-1-3-5-7-9-11-12/h1-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.5818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.307 g/mol  logS: -3.84465  SlogP: 3.8602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206427  Sterimol/B1: 2.54218  Sterimol/B2: 2.83668  Sterimol/B3: 3.25534
  Sterimol/B4: 7.14276  Sterimol/L: 10.0471 
 
 Surface and Volume Properties
  Accessible surface: 390.517  Positive charged surface: 283.438  Negative charged surface: 107.078  Volume: 210.5
  Hydrophobic surface: 356.98  Hydrophilic surface: 33.537
 
 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.