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ACROSORGANICS-ZINC01081096

 MMsINC code: MMs00008477
Type: Neutral
Formula: C12H20O2
SMILES:   O(C(=O)C)C1CC(CCC1C)C(C)=C
InChI:   InChI=1/C12H20O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h9,11-12H,1,5-7H2,2-4H3/t9-,11+,12-/m0/s1

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Potential Energy
Epot(MMFF94)=36.3019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.29 g/mol  logS: -2.68722  SlogP: 2.9304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233554  Sterimol/B1: 2.33744  Sterimol/B2: 2.94426  Sterimol/B3: 4.18508
  Sterimol/B4: 7.63128  Sterimol/L: 11.6959 
 
 Surface and Volume Properties
  Accessible surface: 423.028  Positive charged surface: 284.226  Negative charged surface: 138.801  Volume: 216.125
  Hydrophobic surface: 334.985  Hydrophilic surface: 88.043
 
 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.