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PUBCHEM-ZINC05711041

 MMsINC code: MMs03355288
Type: Neutral
Formula: C14H26O
SMILES:   O=C(C(C\C=C(\CCC(C)C)/C)C)CC
InChI:   InChI=1/C14H26O/c1-6-14(15)13(5)10-9-12(4)8-7-11(2)3/h9,11,13H,6-8,10H2,1-5H3/b12-9+/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=31.6414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.361 g/mol  logS: -3.94144  SlogP: 4.3742  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0834915  Sterimol/B1: 3.00793  Sterimol/B2: 3.50787  Sterimol/B3: 3.64584
  Sterimol/B4: 5.263  Sterimol/L: 15.8908 
 
 Surface and Volume Properties
  Accessible surface: 495.193  Positive charged surface: 350.685  Negative charged surface: 144.508  Volume: 255.375
  Hydrophobic surface: 383.998  Hydrophilic surface: 111.195
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.