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IBS-ZINC00492493

 MMsINC code: MMs01738629
Type: Neutral
Formula: C12H18O2
SMILES:   O=C1CCCCC1C1CCCCC1=O
InChI:   InChI=1/C12H18O2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h9-10H,1-8H2/t9-,10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.8959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.274 g/mol  logS: -1.66524  SlogP: 2.505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08739  Sterimol/B1: 2.66418  Sterimol/B2: 2.7185  Sterimol/B3: 3.12584
  Sterimol/B4: 5.08494  Sterimol/L: 12.2908 
 
 Surface and Volume Properties
  Accessible surface: 390.768  Positive charged surface: 288.884  Negative charged surface: 101.884  Volume: 200.5
  Hydrophobic surface: 337.819  Hydrophilic surface: 52.949
 
 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.