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PUBCHEM-ZINC00395726

 MMsINC code: MMs02673197
Type: Neutral
Formula: C11H20O2
SMILES:   OC(=O)CC1CCCCC1CCC
InChI:   InChI=1/C11H20O2/c1-2-5-9-6-3-4-7-10(9)8-11(12)13/h9-10H,2-8H2,1H3,(H,12,13)/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=24.8793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.279 g/mol  logS: -3.81523  SlogP: 3.0676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184727  Sterimol/B1: 2.41839  Sterimol/B2: 2.53127  Sterimol/B3: 4.06538
  Sterimol/B4: 6.32317  Sterimol/L: 12.0105 
 
 Surface and Volume Properties
  Accessible surface: 400.478  Positive charged surface: 292.172  Negative charged surface: 108.306  Volume: 200.75
  Hydrophobic surface: 285.204  Hydrophilic surface: 115.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02673198
PUBCHEM-ZINC00395726