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NCID-ZINC01583982

 MMsINC code: MMs02240755
Type: Neutral
Formula: C15H30O2
SMILES:   O(C(CC(C)C)CCC(CCCC)CC)C=O
InChI:   InChI=1/C15H30O2/c1-5-7-8-14(6-2)9-10-15(17-12-16)11-13(3)4/h12-15H,5-11H2,1-4H3/t14-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=33.2648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.403 g/mol  logS: -5.58993  SlogP: 4.5707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861495  Sterimol/B1: 2.33399  Sterimol/B2: 3.29662  Sterimol/B3: 5.3229
  Sterimol/B4: 7.76478  Sterimol/L: 15.6335 
 
 Surface and Volume Properties
  Accessible surface: 550.17  Positive charged surface: 397.885  Negative charged surface: 152.285  Volume: 284.375
  Hydrophobic surface: 400.502  Hydrophilic surface: 149.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.