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PUBCHEM-ZINC02037243

 MMsINC code: MMs02861784
Type: Neutral
Formula: C15H30O2
SMILES:   OC(=O)CCCCCCCCCCC(CC)C
InChI:   InChI=1/C15H30O2/c1-3-14(2)12-10-8-6-4-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=4.77274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.403 g/mol  logS: -5.97815  SlogP: 5.0181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199957  Sterimol/B1: 2.5407  Sterimol/B2: 3.12691  Sterimol/B3: 3.52392
  Sterimol/B4: 3.67904  Sterimol/L: 21.8598 
 
 Surface and Volume Properties
  Accessible surface: 583.904  Positive charged surface: 453.175  Negative charged surface: 130.729  Volume: 281.75
  Hydrophobic surface: 442.529  Hydrophilic surface: 141.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02861785
PUBCHEM-ZINC02037243