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NCID-ZINC01874354

 MMsINC code: MMs02377322
Type: Neutral
Formula: C13H28O2
SMILES:   O(C(OCCC)CCCCCC)CCC
InChI:   InChI=1/C13H28O2/c1-4-7-8-9-10-13(14-11-5-2)15-12-6-3/h13H,4-12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.6629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.365 g/mol  logS: -3.40437  SlogP: 4.1361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385183  Sterimol/B1: 2.57303  Sterimol/B2: 3.3867  Sterimol/B3: 5.03451
  Sterimol/B4: 5.7367  Sterimol/L: 16.804 
 
 Surface and Volume Properties
  Accessible surface: 546.343  Positive charged surface: 432.79  Negative charged surface: 113.553  Volume: 258.75
  Hydrophobic surface: 465.025  Hydrophilic surface: 81.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.