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ALFAAESAR-ZINC02522864

 MMsINC code: MMs00023396
Type: Neutral
Formula: C11H20O
SMILES:   O=C1CCC(CC1)CCCCC
InChI:   InChI=1/C11H20O/c1-2-3-4-5-10-6-8-11(12)9-7-10/h10H,2-9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.4299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.28 g/mol  logS: -3.32943  SlogP: 3.326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621632  Sterimol/B1: 2.87577  Sterimol/B2: 3.06544  Sterimol/B3: 3.80504
  Sterimol/B4: 3.96813  Sterimol/L: 14.019 
 
 Surface and Volume Properties
  Accessible surface: 409.521  Positive charged surface: 307.203  Negative charged surface: 102.318  Volume: 196.625
  Hydrophobic surface: 341.492  Hydrophilic surface: 68.029
 
 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.