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CHEMDIV-ZINC04920526

 MMsINC code: MMs00967576
Type: Neutral
Formula: C20H19ClN2O3
SMILES:   Clc1cc2c([nH]c(C(O)=O)c2CC(=O)N(CC)c2cc(ccc2)C)cc1
InChI:   InChI=1/C20H19ClN2O3/c1-3-23(14-6-4-5-12(2)9-14)18(24)11-16-15-10-13(21)7-8-17(15)22-19(16)20(25)26/h4-10,22H,3,11H2,1-2H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.836 g/mol  logS: -5.25799  SlogP: 4.42349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221142  Sterimol/B1: 2.56882  Sterimol/B2: 5.46682  Sterimol/B3: 6.93159
  Sterimol/B4: 7.62253  Sterimol/L: 14.9737 
 
 Surface and Volume Properties
  Accessible surface: 611.404  Positive charged surface: 328.111  Negative charged surface: 279.768  Volume: 346.125
  Hydrophobic surface: 467.492  Hydrophilic surface: 143.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00967577
CHEMDIV-ZINC04920526