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CHEMBLOCK-ZINC04580814

 MMsINC code: MMs00559314
Type: Ionized
Formula: C19H19ClNO5-
SMILES:   Clc1ccc(cc1)C(=O)NC(CC(=O)[O-])c1cc(OC)c(OCC)cc1
InChI:   InChI=1/C19H20ClNO5/c1-3-26-16-9-6-13(10-17(16)25-2)15(11-18(22)23)21-19(24)12-4-7-14(20)8-5-12/h4-10,15H,3,11H2,1-2H3,(H,21,24)(H,22,23)/p-1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.816 g/mol  logS: -4.59938  SlogP: 2.4539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161383  Sterimol/B1: 2.89002  Sterimol/B2: 3.62063  Sterimol/B3: 6.29935
  Sterimol/B4: 7.95894  Sterimol/L: 17.6568 
 
 Surface and Volume Properties
  Accessible surface: 652.277  Positive charged surface: 367.168  Negative charged surface: 285.109  Volume: 345.875
  Hydrophobic surface: 500.911  Hydrophilic surface: 151.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00559313
CHEMBLOCK-ZINC04580814