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SIAL-ZINC04556974

 MMsINC code: MMs03922860
Type: Neutral
Formula: C15H30O2
SMILES:   O(C(=O)CCCCCCCCCC(CC)C)C
InChI:   InChI=1/C15H30O2/c1-4-14(2)12-10-8-6-5-7-9-11-13-15(16)17-3/h14H,4-13H2,1-3H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=14.9826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.403 g/mol  logS: -5.87526  SlogP: 4.7164  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.019267  Sterimol/B1: 2.53413  Sterimol/B2: 3.17253  Sterimol/B3: 3.38472
  Sterimol/B4: 3.7313  Sterimol/L: 22.093 
 
 Surface and Volume Properties
  Accessible surface: 585.749  Positive charged surface: 478.213  Negative charged surface: 107.535  Volume: 284.75
  Hydrophobic surface: 500.947  Hydrophilic surface: 84.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.