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PUBCHEM-ZINC02383217

 MMsINC code: MMs02886261
Type: Neutral
Formula: C9H18O2
SMILES:   OC(=O)CC(CCC)CCC
InChI:   InChI=1/C9H18O2/c1-3-5-8(6-4-2)7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.98496 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: 0.112977  Sterimol/B1: 2.43769  Sterimol/B2: 2.87162  Sterimol/B3: 2.9846
  Sterimol/B4: 7.82011  Sterimol/L: 11.2473 
 
 Surface and Volume Properties
  Accessible surface: 391.715  Positive charged surface: 281.685  Negative charged surface: 110.031  Volume: 178.5
  Hydrophobic surface: 255.633  Hydrophilic surface: 136.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02886262
PUBCHEM-ZINC02383217