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PUBCHEM-ZINC05211586

MMsINC code: MMs03224363

Type: Ionized
Formula: C8H11O2-
SMILES:   O=C([O-])C1(CCCC=C1)C
InChI:   InChI=1/C8H12O2/c1-8(7(9)10)5-3-2-4-6-8/h3,5H,2,4,6H2,1H3,(H,9,10)/p-1/t8-/m1/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=28.7592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.174 g/mol  logS: -1.3721  SlogP: 0.4827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.345553  Sterimol/B1: 2.27514  Sterimol/B2: 3.3086  Sterimol/B3: 4.1998
  Sterimol/B4: 5.03109  Sterimol/L: 9.06353 
 
 Surface and Volume Properties
  Accessible surface: 315.882  Positive charged surface: 197.437  Negative charged surface: 118.445  Volume: 143.875
  Hydrophobic surface: 202.344  Hydrophilic surface: 113.538
 
 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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MMs03224362
PUBCHEM-ZINC05211586