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PUBCHEM-ZINC05462928

 MMsINC code: MMs03276887
Type: Neutral
Formula: C16H30O
SMILES:   OC(C(CCCCCC)C=C)C1CCCCC1
InChI:   InChI=1/C16H30O/c1-3-5-6-8-11-14(4-2)16(17)15-12-9-7-10-13-15/h4,14-17H,2-3,5-13H2,1H3/t14-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.9178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.415 g/mol  logS: -5.03184  SlogP: 4.7002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710704  Sterimol/B1: 3.13134  Sterimol/B2: 3.28766  Sterimol/B3: 4.57954
  Sterimol/B4: 4.80495  Sterimol/L: 17.3827 
 
 Surface and Volume Properties
  Accessible surface: 532.402  Positive charged surface: 414.825  Negative charged surface: 117.577  Volume: 282.625
  Hydrophobic surface: 454.936  Hydrophilic surface: 77.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.