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PUBCHEM-ZINC05767664

 MMsINC code: MMs03380333
Type: Ionized
Formula: C8H9O2-
SMILES:   O=C([O-])C1C2C1C=C(C2)C
InChI:   InChI=1/C8H10O2/c1-4-2-5-6(3-4)7(5)8(9)10/h2,5-7H,3H2,1H3,(H,9,10)/p-1/t5-,6+,7-/m0/s1

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Potential Energy
Epot(MMFF94)=28.6607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.158 g/mol  logS: -0.76539  SlogP: -0.0515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.339485  Sterimol/B1: 3.73031  Sterimol/B2: 3.81155  Sterimol/B3: 3.87232
  Sterimol/B4: 3.93429  Sterimol/L: 9.17482 
 
 Surface and Volume Properties
  Accessible surface: 313.257  Positive charged surface: 193.981  Negative charged surface: 119.276  Volume: 137.625
  Hydrophobic surface: 226.285  Hydrophilic surface: 86.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03380332
PUBCHEM-ZINC05767664