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ACROSORGANICS-ZINC03860659

 MMsINC code: MMs00015511
Type: Neutral
Formula: C8H14O2
SMILES:   O1C(CCC1=O)CCCC
InChI:   InChI=1/C8H14O2/c1-2-3-4-7-5-6-8(9)10-7/h7H,2-6H2,1H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.60781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.198 g/mol  logS: -1.79066  SlogP: 1.8822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083695  Sterimol/B1: 2.99136  Sterimol/B2: 3.14435  Sterimol/B3: 3.66495
  Sterimol/B4: 3.77706  Sterimol/L: 11.9995 
 
 Surface and Volume Properties
  Accessible surface: 355.518  Positive charged surface: 256.025  Negative charged surface: 99.4926  Volume: 153.875
  Hydrophobic surface: 265.175  Hydrophilic surface: 90.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.