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CHEMDIV-ZINC04920545

 MMsINC code: MMs00967586
Type: Neutral
Formula: C19H17ClN2O3
SMILES:   Clc1cc2c([nH]c(C(O)=O)c2CC(=O)N(C)c2cc(ccc2)C)cc1
InChI:   InChI=1/C19H17ClN2O3/c1-11-4-3-5-13(8-11)22(2)17(23)10-15-14-9-12(20)6-7-16(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)=74.9212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.809 g/mol  logS: -4.93078  SlogP: 4.03339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124408  Sterimol/B1: 2.666  Sterimol/B2: 5.23509  Sterimol/B3: 5.42828
  Sterimol/B4: 6.86892  Sterimol/L: 15.9036 
 
 Surface and Volume Properties
  Accessible surface: 596.438  Positive charged surface: 327.036  Negative charged surface: 266.36  Volume: 326.875
  Hydrophobic surface: 467.088  Hydrophilic surface: 129.35
 
 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


MMs00967587
CHEMDIV-ZINC04920545