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PUBCHEM-ZINC02528259

 MMsINC code: MMs02893870
Type: Neutral
Formula: C9H18O2
SMILES:   OC(=O)CC(CCCC)CC
InChI:   InChI=1/C9H18O2/c1-3-5-6-8(4-2)7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.98533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.241 g/mol  logS: -2.88683  SlogP: 2.6775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959576  Sterimol/B1: 2.5836  Sterimol/B2: 3.2855  Sterimol/B3: 4.24186
  Sterimol/B4: 5.15205  Sterimol/L: 11.5187 
 
 Surface and Volume Properties
  Accessible surface: 392.87  Positive charged surface: 284.398  Negative charged surface: 108.472  Volume: 178
  Hydrophobic surface: 255.827  Hydrophilic surface: 137.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02893871
PUBCHEM-ZINC02528259