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ACROSORGANICS-ZINC00402986

 MMsINC code: MMs00007576
Type: Ionized
Formula: C8H7O4-
SMILES:   O(C)c1ccc(cc1O)C(=O)[O-]
InChI:   InChI=1/C8H8O4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3,(H,10,11)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.3451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.14 g/mol  logS: -1.30316  SlogP: -0.2357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147106  Sterimol/B1: 2.3887  Sterimol/B2: 2.3889  Sterimol/B3: 3.29117
  Sterimol/B4: 4.84883  Sterimol/L: 11.6041 
 
 Surface and Volume Properties
  Accessible surface: 334.941  Positive charged surface: 192.57  Negative charged surface: 142.371  Volume: 145.625
  Hydrophobic surface: 199.028  Hydrophilic surface: 135.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00007575
ACROSORGANICS-ZINC00402986