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ALFAAESAR-ZINC01599359

 MMsINC code: MMs00021462
Type: Neutral
Formula: C13H22O
SMILES:   O=C(CC\C=C(/CCC=C(C)C)\C)C
InChI:   InChI=1/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3/b12-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.318 g/mol  logS: -3.33088  SlogP: 4.0483  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0534105  Sterimol/B1: 2.3301  Sterimol/B2: 2.84702  Sterimol/B3: 3.45283
  Sterimol/B4: 6.7347  Sterimol/L: 15.174 
 
 Surface and Volume Properties
  Accessible surface: 485.021  Positive charged surface: 334.153  Negative charged surface: 150.868  Volume: 233
  Hydrophobic surface: 422.726  Hydrophilic surface: 62.295
 
 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.