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ASINEX-ZINC04290979

 MMsINC code: MMs00323043
Type: Neutral
Formula: C8H16O2
SMILES:   O1CCCC1CCC(O)C
InChI:   InChI=1/C8H16O2/c1-7(9)4-5-8-3-2-6-10-8/h7-9H,2-6H2,1H3/t7-,8+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.0282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.214 g/mol  logS: -0.81377  SlogP: 1.3264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719618  Sterimol/B1: 2.59962  Sterimol/B2: 2.82285  Sterimol/B3: 2.98735
  Sterimol/B4: 4.02431  Sterimol/L: 11.9726 
 
 Surface and Volume Properties
  Accessible surface: 364.21  Positive charged surface: 295.614  Negative charged surface: 68.5955  Volume: 158.875
  Hydrophobic surface: 290.487  Hydrophilic surface: 73.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.