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NCID-ZINC01671896

MMsINC code: MMs02308002

Type: Ionized
Formula: C17H11ClNO2-
SMILES:   Clc1ccc2c(nc(cc2C(=O)[O-])-c2ccccc2)c1C
InChI:   InChI=1/C17H12ClNO2/c1-10-14(18)8-7-12-13(17(20)21)9-15(19-16(10)12)11-5-3-2-4-6-11/h2-9H,1H3,(H,20,21)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=67.1393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.733 g/mol  logS: -5.49321  SlogP: 3.22712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254941  Sterimol/B1: 2.11493  Sterimol/B2: 2.45682  Sterimol/B3: 3.06812
  Sterimol/B4: 9.01299  Sterimol/L: 14.2899 
 
 Surface and Volume Properties
  Accessible surface: 491.674  Positive charged surface: 209.137  Negative charged surface: 273.635  Volume: 271.5
  Hydrophobic surface: 393.707  Hydrophilic surface: 97.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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MMs02308001
NCID-ZINC01671896