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PUBCHEM-ZINC05765690

 MMsINC code: MMs03379173
Type: Neutral
Formula: C11H16O
SMILES:   O=CCC=1C2CC(CC=1)C2(C)C
InChI:   InChI=1/C11H16O/c1-11(2)9-4-3-8(5-6-12)10(11)7-9/h3,6,9-10H,4-5,7H2,1-2H3/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=56.8078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.248 g/mol  logS: -3.03406  SlogP: 2.5678  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.394577  Sterimol/B1: 2.49398  Sterimol/B2: 3.36182  Sterimol/B3: 3.98263
  Sterimol/B4: 5.84188  Sterimol/L: 9.57409 
 
 Surface and Volume Properties
  Accessible surface: 359.078  Positive charged surface: 200.306  Negative charged surface: 84.1207  Volume: 182.25
  Hydrophobic surface: 264.531  Hydrophilic surface: 94.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.