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NCID-ZINC01711470

 MMsINC code: MMs02338501
Type: Neutral
Formula: C13H22O
SMILES:   O=C1CCCCCCC12CCCCC2
InChI:   InChI=1/C13H22O/c14-12-8-4-1-2-5-9-13(12)10-6-3-7-11-13/h1-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.318 g/mol  logS: -3.63093  SlogP: 3.8602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268446  Sterimol/B1: 3.24178  Sterimol/B2: 3.53119  Sterimol/B3: 3.8984
  Sterimol/B4: 4.87074  Sterimol/L: 10.5072 
 
 Surface and Volume Properties
  Accessible surface: 385.167  Positive charged surface: 289.847  Negative charged surface: 95.3197  Volume: 211.125
  Hydrophobic surface: 363.985  Hydrophilic surface: 21.182
 
 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.