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ACROSORGANICS-ZINC00081255

 MMsINC code: MMs00003826
Type: Ionized
Formula: C10H9O4-
SMILES:   O(C(C(=O)[O-])c1ccccc1)C(=O)C
InChI:   InChI=1/C10H10O4/c1-7(11)14-9(10(12)13)8-5-3-2-4-6-8/h2-6,9H,1H3,(H,12,13)/p-1/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.178 g/mol  logS: -2.03026  SlogP: 0.1362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134495  Sterimol/B1: 2.38812  Sterimol/B2: 2.93044  Sterimol/B3: 4.76767
  Sterimol/B4: 5.35441  Sterimol/L: 12.133 
 
 Surface and Volume Properties
  Accessible surface: 394.906  Positive charged surface: 189.268  Negative charged surface: 205.638  Volume: 179.25
  Hydrophobic surface: 279.518  Hydrophilic surface: 115.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00003825
ACROSORGANICS-ZINC00081255