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PUBCHEM-ZINC05925554

 MMsINC code: MMs03446268
Type: Ionized
Formula: C8H15O2-
SMILES:   O=C([O-])C(CC(C)C)CC
InChI:   InChI=1/C8H16O2/c1-4-7(8(9)10)5-6(2)3/h6-7H,4-5H2,1-3H3,(H,9,10)/p-1/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.6369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.206 g/mol  logS: -2.31861  SlogP: 0.8086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203412  Sterimol/B1: 2.44194  Sterimol/B2: 2.87908  Sterimol/B3: 3.89435
  Sterimol/B4: 5.05354  Sterimol/L: 10.2435 
 
 Surface and Volume Properties
  Accessible surface: 354.195  Positive charged surface: 225.644  Negative charged surface: 128.551  Volume: 159.375
  Hydrophobic surface: 218.994  Hydrophilic surface: 135.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs03446267
PUBCHEM-ZINC05925554