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ASINEX-ZINC04436895

 MMsINC code: MMs00336119
Type: Neutral
Formula: C13H12ClNO2
SMILES:   Clc1ccc2[nH]c3CCCCc3c2c1C(O)=O
InChI:   InChI=1/C13H12ClNO2/c14-8-5-6-10-11(12(8)13(16)17)7-3-1-2-4-9(7)15-10/h5-6,15H,1-4H2,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.8807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.697 g/mol  logS: -3.46728  SlogP: 3.39824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606561  Sterimol/B1: 2.55488  Sterimol/B2: 2.9198  Sterimol/B3: 3.02465
  Sterimol/B4: 7.2029  Sterimol/L: 12.5609 
 
 Surface and Volume Properties
  Accessible surface: 429.958  Positive charged surface: 247.678  Negative charged surface: 176.745  Volume: 222
  Hydrophobic surface: 325.147  Hydrophilic surface: 104.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs00336120
ASINEX-ZINC04436895