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ASINEX-ZINC00470525

 MMsINC code: MMs00136437
Type: Neutral
Formula: C18H16ClNO3
SMILES:   Clc1ccc(cc1)-c1n(Cc2occc2)c(cc1)CCC(O)=O
InChI:   InChI=1/C18H16ClNO3/c19-14-5-3-13(4-6-14)17-9-7-15(8-10-18(21)22)20(17)12-16-2-1-11-23-16/h1-7,9,11H,8,10,12H2,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.783 g/mol  logS: -4.43676  SlogP: 4.73337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123305  Sterimol/B1: 2.20265  Sterimol/B2: 2.62934  Sterimol/B3: 4.47291
  Sterimol/B4: 8.16007  Sterimol/L: 16.4652 
 
 Surface and Volume Properties
  Accessible surface: 543.037  Positive charged surface: 262.352  Negative charged surface: 280.685  Volume: 306.25
  Hydrophobic surface: 426.962  Hydrophilic surface: 116.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00136438
ASINEX-ZINC00470525