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CHEMDIV-ZINC04920511

 MMsINC code: MMs00967572
Type: Neutral
Formula: C20H19ClN2O3
SMILES:   Clc1cc2c([nH]c(C(O)=O)c2CC(=O)N(C)c2cc(C)c(cc2)C)cc1
InChI:   InChI=1/C20H19ClN2O3/c1-11-4-6-14(8-12(11)2)23(3)18(24)10-16-15-9-13(21)5-7-17(15)22-19(16)20(25)26/h4-9,22H,10H2,1-3H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.836 g/mol  logS: -5.4047  SlogP: 4.34181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124185  Sterimol/B1: 2.54741  Sterimol/B2: 4.69746  Sterimol/B3: 6.13
  Sterimol/B4: 7.53262  Sterimol/L: 15.8377 
 
 Surface and Volume Properties
  Accessible surface: 618.906  Positive charged surface: 344.981  Negative charged surface: 270.836  Volume: 342.75
  Hydrophobic surface: 491.298  Hydrophilic surface: 127.608
 
 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


MMs00967573
CHEMDIV-ZINC04920511