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IBS-ZINC02230190

 MMsINC code: MMs01810080
Type: Neutral
Formula: C13H28O2
SMILES:   OC(CCCCCCCC(O)CC)CC
InChI:   InChI=1/C13H28O2/c1-3-12(14)10-8-6-5-7-9-11-13(15)4-2/h12-15H,3-11H2,1-2H3/t12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.365 g/mol  logS: -2.59616  SlogP: 3.2589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293007  Sterimol/B1: 2.50993  Sterimol/B2: 3.00771  Sterimol/B3: 3.02645
  Sterimol/B4: 3.58017  Sterimol/L: 19.7089 
 
 Surface and Volume Properties
  Accessible surface: 539.417  Positive charged surface: 423.906  Negative charged surface: 115.511  Volume: 257.5
  Hydrophobic surface: 417.489  Hydrophilic surface: 121.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.