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PUBCHEM-ZINC03651035

 MMsINC code: MMs03034028
Type: Neutral
Formula: C15H30O2
SMILES:   OC(=O)CC(CCCC(CCCC(C)C)C)C
InChI:   InChI=1/C15H30O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h12-14H,5-11H2,1-4H3,(H,16,17)/t13-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=24.6784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.403 g/mol  logS: -5.97815  SlogP: 4.7299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442163  Sterimol/B1: 1.969  Sterimol/B2: 3.44779  Sterimol/B3: 3.66507
  Sterimol/B4: 4.74416  Sterimol/L: 19.2941 
 
 Surface and Volume Properties
  Accessible surface: 554.806  Positive charged surface: 410.015  Negative charged surface: 144.791  Volume: 282.5
  Hydrophobic surface: 384.725  Hydrophilic surface: 170.081
 
 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


MMs03034029
PUBCHEM-ZINC03651035