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NCID-ZINC01589898

 MMsINC code: MMs02245032
Type: Neutral
Formula: C14H26O
SMILES:   O=C1C(CCCC1C(C)(C)C)C(C)(C)C
InChI:   InChI=1/C14H26O/c1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6/h10-11H,7-9H2,1-6H3/t10-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=145.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.361 g/mol  logS: -4.24819  SlogP: 4.064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231611  Sterimol/B1: 3.2142  Sterimol/B2: 4.01317  Sterimol/B3: 4.19332
  Sterimol/B4: 4.4614  Sterimol/L: 11.1786 
 
 Surface and Volume Properties
  Accessible surface: 411.631  Positive charged surface: 287.516  Negative charged surface: 124.116  Volume: 238.625
  Hydrophobic surface: 305.537  Hydrophilic surface: 106.094
 
 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.