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PUBCHEM-ZINC05840896

 MMsINC code: MMs03410725
Type: Ionized
Formula: C8H15O2-
SMILES:   O=C([O-])C(C(C)C)CCC
InChI:   InChI=1/C8H16O2/c1-4-5-7(6(2)3)8(9)10/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)=13.85 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: 0.117267  Sterimol/B1: 2.95829  Sterimol/B2: 3.31398  Sterimol/B3: 3.34677
  Sterimol/B4: 5.01989  Sterimol/L: 11.1212 
 
 Surface and Volume Properties
  Accessible surface: 349.908  Positive charged surface: 228.023  Negative charged surface: 121.885  Volume: 159.375
  Hydrophobic surface: 227.12  Hydrophilic surface: 122.788
 
 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:


MMs03410724
PUBCHEM-ZINC05840896