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CHEMDIV-ZINC04670206

 MMsINC code: MMs00940976
Type: Ionized
Formula: C12H9ClNO2-
SMILES:   Clc1ccccc1Cn1cccc1C(=O)[O-]
InChI:   InChI=1/C12H10ClNO2/c13-10-5-2-1-4-9(10)8-14-7-3-6-11(14)12(15)16/h1-7H,8H2,(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.8362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.662 g/mol  logS: -2.60707  SlogP: 1.8197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152269  Sterimol/B1: 2.42895  Sterimol/B2: 4.09554  Sterimol/B3: 4.7762
  Sterimol/B4: 5.98627  Sterimol/L: 12.7973 
 
 Surface and Volume Properties
  Accessible surface: 416.747  Positive charged surface: 175.226  Negative charged surface: 241.521  Volume: 212.75
  Hydrophobic surface: 313.097  Hydrophilic surface: 103.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs00940975
CHEMDIV-ZINC04670206