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CHEMBLOCK-ZINC04581235

 MMsINC code: MMs00559610
Type: Neutral
Formula: C20H22ClNO4
SMILES:   Clc1ccc(cc1)CC(=O)NC(CC(O)=O)c1ccc(OC(C)C)cc1
InChI:   InChI=1/C20H22ClNO4/c1-13(2)26-17-9-5-15(6-10-17)18(12-20(24)25)22-19(23)11-14-3-7-16(21)8-4-14/h3-10,13,18H,11-12H2,1-2H3,(H,22,23)(H,24,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.852 g/mol  logS: -4.67723  SlogP: 4.09737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628572  Sterimol/B1: 2.30134  Sterimol/B2: 2.66806  Sterimol/B3: 5.09844
  Sterimol/B4: 8.38949  Sterimol/L: 20.3765 
 
 Surface and Volume Properties
  Accessible surface: 660.135  Positive charged surface: 378.741  Negative charged surface: 281.394  Volume: 352.125
  Hydrophobic surface: 500.289  Hydrophilic surface: 159.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00559611
CHEMBLOCK-ZINC04581235