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PUBCHEM-ZINC05922940

 MMsINC code: MMs03444818
Type: Ionized
Formula: C8H15O3-
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)/p-1/t6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=2.94864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.205 g/mol  logS: -0.97395  SlogP: -0.0765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.099206  Sterimol/B1: 2.28715  Sterimol/B2: 2.86313  Sterimol/B3: 3.00785
  Sterimol/B4: 5.58636  Sterimol/L: 11.749 
 
 Surface and Volume Properties
  Accessible surface: 358.291  Positive charged surface: 233.763  Negative charged surface: 124.528  Volume: 163.75
  Hydrophobic surface: 228.662  Hydrophilic surface: 129.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03444817
PUBCHEM-ZINC05922940