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CHEMDIV-ZINC01147821

 MMsINC code: MMs00863285
Type: Neutral
Formula: C21H20ClNO2
SMILES:   Clc1ccc(cc1)-c1n(CCc2ccccc2)c(cc1)CCC(O)=O
InChI:   InChI=1/C21H20ClNO2/c22-18-8-6-17(7-9-18)20-12-10-19(11-13-21(24)25)23(20)15-14-16-4-2-1-3-5-16/h1-10,12H,11,13-15H2,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.849 g/mol  logS: -4.74666  SlogP: 5.33474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514373  Sterimol/B1: 2.54271  Sterimol/B2: 2.72351  Sterimol/B3: 3.31705
  Sterimol/B4: 10.9023  Sterimol/L: 16.3104 
 
 Surface and Volume Properties
  Accessible surface: 586.022  Positive charged surface: 281.334  Negative charged surface: 304.688  Volume: 341.875
  Hydrophobic surface: 484.218  Hydrophilic surface: 101.804
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00863286
CHEMDIV-ZINC01147821