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ASINEX-ZINC03177021

 MMsINC code: MMs00287741
Type: Neutral
Formula: C11H8ClNO2
SMILES:   Clc1c2nc(cc(c2ccc1)C(O)=O)C
InChI:   InChI=1/C11H8ClNO2/c1-6-5-8(11(14)15)7-3-2-4-9(12)10(7)13-6/h2-5H,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.643 g/mol  logS: -2.9905  SlogP: 2.89482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127486  Sterimol/B1: 2.10511  Sterimol/B2: 2.51262  Sterimol/B3: 3.90761
  Sterimol/B4: 7.26472  Sterimol/L: 10.7917 
 
 Surface and Volume Properties
  Accessible surface: 393.911  Positive charged surface: 195.381  Negative charged surface: 193.488  Volume: 192.75
  Hydrophobic surface: 295.004  Hydrophilic surface: 98.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00287742
ASINEX-ZINC03177021