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ALFAAESAR-ZINC02169599

 MMsINC code: MMs00022832
Type: Neutral
Formula: C11H20O
SMILES:   O=C1CCCC1CCCCCC
InChI:   InChI=1/C11H20O/c1-2-3-4-5-7-10-8-6-9-11(10)12/h10H,2-9H2,1H3/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.7677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.28 g/mol  logS: -3.01598  SlogP: 3.326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551873  Sterimol/B1: 3.02899  Sterimol/B2: 3.17066  Sterimol/B3: 3.43417
  Sterimol/B4: 3.76269  Sterimol/L: 14.4513 
 
 Surface and Volume Properties
  Accessible surface: 424.012  Positive charged surface: 327.249  Negative charged surface: 96.7622  Volume: 198.75
  Hydrophobic surface: 365.129  Hydrophilic surface: 58.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.