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IBS-ZINC06759808

 MMsINC code: MMs01970154
Type: Neutral
Formula: C20H19ClN2O3
SMILES:   Clc1ccc(cc1)C(CC(O)=O)CNC(=O)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C20H19ClN2O3/c21-16-7-5-13(6-8-16)14(10-20(25)26)11-23-19(24)9-15-12-22-18-4-2-1-3-17(15)18/h1-8,12,14,22H,9-11H2,(H,23,24)(H,25,26)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.836 g/mol  logS: -4.19836  SlogP: 3.73847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777588  Sterimol/B1: 2.23111  Sterimol/B2: 3.47686  Sterimol/B3: 5.57539
  Sterimol/B4: 7.1049  Sterimol/L: 17.7927 
 
 Surface and Volume Properties
  Accessible surface: 635.8  Positive charged surface: 346.38  Negative charged surface: 285.767  Volume: 342.625
  Hydrophobic surface: 469.461  Hydrophilic surface: 166.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01970155
IBS-ZINC06759808