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IBS-ZINC04027336

 MMsINC code: MMs01875259
Type: Neutral
Formula: C14H22O
SMILES:   O=C\C(=C/CC=1C(CCCC=1C)(C)C)\C
InChI:   InChI=1/C14H22O/c1-11(10-15)7-8-13-12(2)6-5-9-14(13,3)4/h7,10H,5-6,8-9H2,1-4H3/b11-7-

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Potential Energy
Epot(MMFF94)=64.4853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.329 g/mol  logS: -3.7875  SlogP: 4.0483  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.22586  Sterimol/B1: 2.19466  Sterimol/B2: 2.96677  Sterimol/B3: 3.98106
  Sterimol/B4: 7.0982  Sterimol/L: 11.915 
 
 Surface and Volume Properties
  Accessible surface: 427.128  Positive charged surface: 297.115  Negative charged surface: 130.013  Volume: 235.375
  Hydrophobic surface: 338.175  Hydrophilic surface: 88.953
 
 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.