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FRINTON-ZINC04726517

 MMsINC code: MMs01728105
Type: Neutral
Formula: C9H8O4
SMILES:   OC(=O)C=1C2CC(C=C2)C=1C(O)=O
InChI:   InChI=1/C9H8O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h1-2,4-5H,3H2,(H,10,11)(H,12,13)/t4-,5+

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Potential Energy
Epot(MMFF94)=53.4531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.159 g/mol  logS: -0.9389  SlogP: 0.6581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.273558  Sterimol/B1: 2.43861  Sterimol/B2: 2.50406  Sterimol/B3: 4.54006
  Sterimol/B4: 6.10841  Sterimol/L: 9.32745 
 
 Surface and Volume Properties
  Accessible surface: 347.521  Positive charged surface: 221.339  Negative charged surface: 126.182  Volume: 156.875
  Hydrophobic surface: 137.468  Hydrophilic surface: 210.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules


MMs01728106
FRINTON-ZINC04726517