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PUBCHEM-ZINC02002097

 MMsINC code: MMs02844060
Type: Neutral
Formula: C13H20O2
SMILES:   O=C1CCC2CC(=O)CCC2(C)C1(C)C
InChI:   InChI=1/C13H20O2/c1-12(2)11(15)5-4-9-8-10(14)6-7-13(9,12)3/h9H,4-8H2,1-3H3/t9-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=70.2933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.301 g/mol  logS: -1.55356  SlogP: 2.751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.401574  Sterimol/B1: 2.33654  Sterimol/B2: 3.09176  Sterimol/B3: 4.25378
  Sterimol/B4: 6.44533  Sterimol/L: 10.4914 
 
 Surface and Volume Properties
  Accessible surface: 377.119  Positive charged surface: 237.323  Negative charged surface: 139.796  Volume: 213.375
  Hydrophobic surface: 257.512  Hydrophilic surface: 119.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.