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PUBCHEM-ZINC05462954

 MMsINC code: MMs03276893
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)=32.8482 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: 0.063659  Sterimol/B1: 3.0249  Sterimol/B2: 4.02666  Sterimol/B3: 4.20859
  Sterimol/B4: 4.33937  Sterimol/L: 17.381 
 
 Surface and Volume Properties
  Accessible surface: 527.203  Positive charged surface: 415.706  Negative charged surface: 111.498  Volume: 284.75
  Hydrophobic surface: 451.053  Hydrophilic surface: 76.15
 
 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.