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PUBCHEM-ZINC05925633

 MMsINC code: MMs03446344
Type: Neutral
Formula: C8H16O3
SMILES:   OC(CCC(CC)C(O)=O)C
InChI:   InChI=1/C8H16O3/c1-3-7(8(10)11)5-4-6(2)9/h6-7,9H,3-5H2,1-2H3,(H,10,11)/t6-,7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.1935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.213 g/mol  logS: -0.7135  SlogP: 1.2582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727172  Sterimol/B1: 2.39425  Sterimol/B2: 2.75703  Sterimol/B3: 3.09714
  Sterimol/B4: 5.67497  Sterimol/L: 11.5503 
 
 Surface and Volume Properties
  Accessible surface: 372.591  Positive charged surface: 267.7  Negative charged surface: 104.89  Volume: 166.375
  Hydrophobic surface: 204.066  Hydrophilic surface: 168.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03446345
PUBCHEM-ZINC05925633