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PUBCHEM-ZINC05631510

 MMsINC code: MMs03329413
Type: Neutral
Formula: C13H20O
SMILES:   O=C(C(\C=C(\CCC=C(C)C)/C)=C)C
InChI:   InChI=1/C13H20O/c1-10(2)7-6-8-11(3)9-12(4)13(5)14/h7,9H,4,6,8H2,1-3,5H3/b11-9-

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Potential Energy
Epot(MMFF94)=61.8208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.302 g/mol  logS: -3.75941  SlogP: 3.8243  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.191931  Sterimol/B1: 2.9278  Sterimol/B2: 4.05756  Sterimol/B3: 5.07151
  Sterimol/B4: 5.15691  Sterimol/L: 12.3887 
 
 Surface and Volume Properties
  Accessible surface: 451.059  Positive charged surface: 281.86  Negative charged surface: 169.199  Volume: 226.375
  Hydrophobic surface: 373.298  Hydrophilic surface: 77.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.