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ACROSORGANICS-ZINC02389366

 MMsINC code: MMs00013590
Type: Ionized
Formula: C8H9O4-
SMILES:   OC1C(O)C(=CC=C1C(=O)[O-])C
InChI:   InChI=1/C8H10O4/c1-4-2-3-5(8(11)12)7(10)6(4)9/h2-3,6-7,9-10H,1H3,(H,11,12)/p-1/t6-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=2.12378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.156 g/mol  logS: -0.62877  SlogP: -1.6556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083693  Sterimol/B1: 2.84898  Sterimol/B2: 2.98775  Sterimol/B3: 3.72412
  Sterimol/B4: 3.93885  Sterimol/L: 10.2605 
 
 Surface and Volume Properties
  Accessible surface: 328.068  Positive charged surface: 177.22  Negative charged surface: 150.848  Volume: 149.25
  Hydrophobic surface: 175.256  Hydrophilic surface: 152.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00013589
ACROSORGANICS-ZINC02389366