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PUBCHEM-ZINC05925567

 MMsINC code: MMs03446280
Type: Ionized
Formula: C8H13O3-
SMILES:   O=C(CCC(CC)C(=O)[O-])C
InChI:   InChI=1/C8H14O3/c1-3-7(8(10)11)5-4-6(2)9/h7H,3-5H2,1-2H3,(H,10,11)/p-1/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.189 g/mol  logS: -0.86814  SlogP: 0.1317  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0937577  Sterimol/B1: 2.36554  Sterimol/B2: 3.00449  Sterimol/B3: 3.10396
  Sterimol/B4: 5.35706  Sterimol/L: 11.6141 
 
 Surface and Volume Properties
  Accessible surface: 368.025  Positive charged surface: 216.958  Negative charged surface: 151.066  Volume: 161.125
  Hydrophobic surface: 228.373  Hydrophilic surface: 139.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03446279
PUBCHEM-ZINC05925567