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IBS-ZINC02135346

 MMsINC code: MMs01793805
Type: Neutral
Formula: C12H20O
SMILES:   OC(C(CCC=C(C)C)C)(C#C)C
InChI:   InChI=1/C12H20O/c1-6-12(5,13)11(4)9-7-8-10(2)3/h1,8,11,13H,7,9H2,2-5H3/t11-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=42.7522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.291 g/mol  logS: -3.21847  SlogP: 2.75311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129914  Sterimol/B1: 2.03762  Sterimol/B2: 3.34031  Sterimol/B3: 3.84794
  Sterimol/B4: 5.78737  Sterimol/L: 14.0396 
 
 Surface and Volume Properties
  Accessible surface: 441.681  Positive charged surface: 269.735  Negative charged surface: 171.945  Volume: 216.25
  Hydrophobic surface: 355.895  Hydrophilic surface: 85.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.