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PUBCHEM-ZINC02581450

 MMsINC code: MMs02904009
Type: Neutral
Formula: C8H16O3
SMILES:   OC(CC(CCC)C(O)=O)C
InChI:   InChI=1/C8H16O3/c1-3-4-7(8(10)11)5-6(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)=14.4166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.213 g/mol  logS: -1.02695  SlogP: 1.2582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108123  Sterimol/B1: 2.76079  Sterimol/B2: 2.97608  Sterimol/B3: 3.42873
  Sterimol/B4: 5.06335  Sterimol/L: 12.2207 
 
 Surface and Volume Properties
  Accessible surface: 373.311  Positive charged surface: 273.75  Negative charged surface: 99.5607  Volume: 167.875
  Hydrophobic surface: 213.612  Hydrophilic surface: 159.699
 
 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


MMs02904010
PUBCHEM-ZINC02581450