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ASINEX-ZINC00332946

 MMsINC code: MMs00119874
Type: Neutral
Formula: C6H4ClNO2
SMILES:   Clc1cc(ncc1)C(O)=O
InChI:   InChI=1/C6H4ClNO2/c7-4-1-2-8-5(3-4)6(9)10/h1-3H,(H,9,10)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.7172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.556 g/mol  logS: -0.98335  SlogP: 1.4332  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.83551e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0989  Sterimol/B3: 3.54143
  Sterimol/B4: 4.6816  Sterimol/L: 9.96395 
 
 Surface and Volume Properties
  Accessible surface: 309.692  Positive charged surface: 145.803  Negative charged surface: 163.889  Volume: 127.125
  Hydrophobic surface: 190.367  Hydrophilic surface: 119.325
 
 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


MMs00119875
ASINEX-ZINC00332946