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PUBCHEM-ZINC05792229

 MMsINC code: MMs03387819
Type: Neutral
Formula: C12H18O
SMILES:   OC(C#CC#CCCCCC)(C)C
InChI:   InChI=1/C12H18O/c1-4-5-6-7-8-9-10-11-12(2,3)13/h13H,4-7H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.81145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.275 g/mol  logS: -4.28059  SlogP: 2.34442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310063  Sterimol/B1: 3.13387  Sterimol/B2: 3.26259  Sterimol/B3: 3.35409
  Sterimol/B4: 4.02459  Sterimol/L: 16.5904 
 
 Surface and Volume Properties
  Accessible surface: 483.791  Positive charged surface: 317.694  Negative charged surface: 113.179  Volume: 212.25
  Hydrophobic surface: 356.902  Hydrophilic surface: 126.889
 
 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.