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CHEMDIV-ZINC06820542

 MMsINC code: MMs01043711
Type: Neutral
Formula: C20H19ClN2O3
SMILES:   Clc1cc2c([nH]c(C(O)=O)c2CC(=O)Nc2ccc(cc2)C(C)C)cc1
InChI:   InChI=1/C20H19ClN2O3/c1-11(2)12-3-6-14(7-4-12)22-18(24)10-16-15-9-13(21)5-8-17(15)23-19(16)20(25)26/h3-9,11,23H,10H2,1-2H3,(H,22,24)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.836 g/mol  logS: -6.06721  SlogP: 4.82407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849144  Sterimol/B1: 3.41811  Sterimol/B2: 4.22314  Sterimol/B3: 5.56701
  Sterimol/B4: 7.14061  Sterimol/L: 16.8343 
 
 Surface and Volume Properties
  Accessible surface: 627.337  Positive charged surface: 347.192  Negative charged surface: 276.943  Volume: 341
  Hydrophobic surface: 443.927  Hydrophilic surface: 183.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01043712
CHEMDIV-ZINC06820542