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PUBCHEM-ZINC04583027

 MMsINC code: MMs03137635
Type: Neutral
Formula: C11H18O
SMILES:   O=C(C)C1C2CC(CC2)C1(C)C
InChI:   InChI=1/C11H18O/c1-7(12)10-8-4-5-9(6-8)11(10,2)3/h8-10H,4-6H2,1-3H3/t8-,9+,10+/m1/s1

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Potential Energy
Epot(MMFF94)=68.7898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.264 g/mol  logS: -3.22739  SlogP: 2.6477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.380899  Sterimol/B1: 2.84988  Sterimol/B2: 3.42354  Sterimol/B3: 4.12369
  Sterimol/B4: 4.9062  Sterimol/L: 10.165 
 
 Surface and Volume Properties
  Accessible surface: 353.702  Positive charged surface: 246.142  Negative charged surface: 107.56  Volume: 184.875
  Hydrophobic surface: 298.27  Hydrophilic surface: 55.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.