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APOLLO-ZINC00132423

MMsINC code: MMs00043331

Type: Ionized
Formula: C9H8ClO4-
SMILES:   Clc1c(OC)c(OC)ccc1C(=O)[O-]
InChI:   InChI=1/C9H9ClO4/c1-13-6-4-3-5(9(11)12)7(10)8(6)14-2/h3-4H,1-2H3,(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=56.3794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.612 g/mol  logS: -2.44978  SlogP: 0.7207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601268  Sterimol/B1: 2.55319  Sterimol/B2: 2.76152  Sterimol/B3: 2.81769
  Sterimol/B4: 6.52829  Sterimol/L: 11.3763 
 
 Surface and Volume Properties
  Accessible surface: 390.176  Positive charged surface: 222.558  Negative charged surface: 167.618  Volume: 180
  Hydrophobic surface: 293.481  Hydrophilic surface: 96.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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MMs00043330
APOLLO-ZINC00132423