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NCID-ZINC01696906

MMsINC code: MMs02327597

Type: Neutral
Formula: C14H26O
SMILES:   OC(C(CCCC)CC)(CC=C)CC=C
InChI:   InChI=1/C14H26O/c1-5-9-10-13(8-4)14(15,11-6-2)12-7-3/h6-7,13,15H,2-3,5,8-12H2,1,4H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=72.5567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.361 g/mol  logS: -3.56283  SlogP: 4.0861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143829  Sterimol/B1: 2.96805  Sterimol/B2: 3.03273  Sterimol/B3: 3.61747
  Sterimol/B4: 6.98622  Sterimol/L: 12.851 
 
 Surface and Volume Properties
  Accessible surface: 464.245  Positive charged surface: 318.059  Negative charged surface: 146.186  Volume: 254.125
  Hydrophobic surface: 329.928  Hydrophilic surface: 134.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.