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PUBCHEM-ZINC05824804

 MMsINC code: MMs03402142
Type: Neutral
Formula: C14H22O2
SMILES:   OC(=O)\C=C\CC\C=C(\CCC=C(C)C)/C
InChI:   InChI=1/C14H22O2/c1-12(2)8-7-10-13(3)9-5-4-6-11-14(15)16/h6,8-9,11H,4-5,7,10H2,1-3H3,(H,15,16)/b11-6+,13-9-

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Potential Energy
Epot(MMFF94)=37.4784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.328 g/mol  logS: -4.12073  SlogP: 4.1001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104536  Sterimol/B1: 2.29868  Sterimol/B2: 4.20936  Sterimol/B3: 4.5093
  Sterimol/B4: 6.73715  Sterimol/L: 13.2481 
 
 Surface and Volume Properties
  Accessible surface: 513.161  Positive charged surface: 332.305  Negative charged surface: 180.856  Volume: 252.625
  Hydrophobic surface: 374.976  Hydrophilic surface: 138.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03402143
PUBCHEM-ZINC05824804