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NCID-ZINC01597425

 MMsINC code: MMs02251286
Type: Neutral
Formula: C13H24O3
SMILES:   OC1(CCCCC1)C(OCCCCCC)=O
InChI:   InChI=1/C13H24O3/c1-2-3-4-8-11-16-12(14)13(15)9-6-5-7-10-13/h15H,2-11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.332 g/mol  logS: -3.34195  SlogP: 2.8051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382567  Sterimol/B1: 3.07387  Sterimol/B2: 3.22362  Sterimol/B3: 3.47359
  Sterimol/B4: 4.09661  Sterimol/L: 17.5696 
 
 Surface and Volume Properties
  Accessible surface: 505.89  Positive charged surface: 396.526  Negative charged surface: 109.365  Volume: 246.75
  Hydrophobic surface: 424.667  Hydrophilic surface: 81.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.