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PUBCHEM-ZINC03091483

 MMsINC code: MMs02992275
Type: Neutral
Formula: C11H18O
SMILES:   O=C(CCC#CCCCCC)C
InChI:   InChI=1/C11H18O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-6,9-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.57733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.264 g/mol  logS: -3.00302  SlogP: 2.93931  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0225041  Sterimol/B1: 2.37544  Sterimol/B2: 2.51246  Sterimol/B3: 2.96121
  Sterimol/B4: 3.42441  Sterimol/L: 16.8684 
 
 Surface and Volume Properties
  Accessible surface: 457.317  Positive charged surface: 335.122  Negative charged surface: 122.195  Volume: 198.25
  Hydrophobic surface: 366.022  Hydrophilic surface: 91.295
 
 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.