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CHEMDIV-ZINC04122119

MMsINC code: MMs00928058

Type: Ionized
Formula: C11H10O4-2
SMILES:   O=C([O-])C(CC(=O)[O-])(C)c1ccccc1
InChI:   InChI=1/C11H12O4/c1-11(10(14)15,7-9(12)13)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,13)(H,14,15)/p-2/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=65.6623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.197 g/mol  logS: -1.89074  SlogP: -1.1658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152487  Sterimol/B1: 2.36527  Sterimol/B2: 3.16063  Sterimol/B3: 5.08817
  Sterimol/B4: 5.48323  Sterimol/L: 11.6412 
 
 Surface and Volume Properties
  Accessible surface: 383.903  Positive charged surface: 171.268  Negative charged surface: 212.635  Volume: 190.875
  Hydrophobic surface: 223.975  Hydrophilic surface: 159.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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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MMs00928057
CHEMDIV-ZINC04122119