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CHEMDIV-ZINC04920466

 MMsINC code: MMs00967548
Type: Neutral
Formula: C19H17ClN2O4
SMILES:   Clc1cc2c([nH]c(C(O)=O)c2CC(=O)N(C)c2ccc(OC)cc2)cc1
InChI:   InChI=1/C19H17ClN2O4/c1-22(12-4-6-13(26-2)7-5-12)17(23)10-15-14-9-11(20)3-8-16(14)21-18(15)19(24)25/h3-9,21H,10H2,1-2H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.808 g/mol  logS: -4.50724  SlogP: 3.73357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142304  Sterimol/B1: 2.05462  Sterimol/B2: 4.24364  Sterimol/B3: 6.49996
  Sterimol/B4: 7.61758  Sterimol/L: 15.9357 
 
 Surface and Volume Properties
  Accessible surface: 611.369  Positive charged surface: 361.53  Negative charged surface: 246.393  Volume: 331.25
  Hydrophobic surface: 474.32  Hydrophilic surface: 137.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00967549
CHEMDIV-ZINC04920466