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PUBCHEM-ZINC03199705

 MMsINC code: MMs03007352
Type: Neutral
Formula: C16H20O
SMILES:   OCCC#Cc1ccc(cc1)C1CCCCC1
InChI:   InChI=1/C16H20O/c17-13-5-4-6-14-9-11-16(12-10-14)15-7-2-1-3-8-15/h9-12,15,17H,1-3,5,7-8,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.2837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.335 g/mol  logS: -4.91404  SlogP: 3.46821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501183  Sterimol/B1: 2.42386  Sterimol/B2: 3.62272  Sterimol/B3: 3.62693
  Sterimol/B4: 5.18801  Sterimol/L: 17.1976 
 
 Surface and Volume Properties
  Accessible surface: 507.533  Positive charged surface: 364.55  Negative charged surface: 142.982  Volume: 254
  Hydrophobic surface: 436.748  Hydrophilic surface: 70.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.