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PUBCHEM-ZINC05133674

 MMsINC code: MMs03208597
Type: Neutral
Formula: C16H28O2
SMILES:   O1CCCCCC\C=C\CCCCCCCC1=O
InChI:   InChI=1/C16H28O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h1,3H,2,4-15H2/b3-1+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.398 g/mol  logS: -4.62266  SlogP: 4.7806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107558  Sterimol/B1: 2.45086  Sterimol/B2: 3.66869  Sterimol/B3: 5.67567
  Sterimol/B4: 6.46733  Sterimol/L: 11.446 
 
 Surface and Volume Properties
  Accessible surface: 501.516  Positive charged surface: 389.794  Negative charged surface: 111.722  Volume: 286.5
  Hydrophobic surface: 445.902  Hydrophilic surface: 55.614
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.