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CHEMSTAR-ZINC03109430

 MMsINC code: MMs01083430
Type: Neutral
Formula: C21H21ClN2O4
SMILES:   Clc1ccc(cc1)C(=O)NCCc1c2cc(OC(C(O)=O)(C)C)ccc2[nH]c1
InChI:   InChI=1/C21H21ClN2O4/c1-21(2,20(26)27)28-16-7-8-18-17(11-16)14(12-24-18)9-10-23-19(25)13-3-5-15(22)6-4-13/h3-8,11-12,24H,9-10H2,1-2H3,(H,23,25)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.862 g/mol  logS: -5.08521  SlogP: 4.03577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574866  Sterimol/B1: 2.57281  Sterimol/B2: 4.37917  Sterimol/B3: 5.14293
  Sterimol/B4: 6.78804  Sterimol/L: 19.6484 
 
 Surface and Volume Properties
  Accessible surface: 670.963  Positive charged surface: 363.962  Negative charged surface: 301.967  Volume: 363.25
  Hydrophobic surface: 466.944  Hydrophilic surface: 204.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01083431
CHEMSTAR-ZINC03109430