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CHEMBLOCK-ZINC04580814

 MMsINC code: MMs00559313
Type: Neutral
Formula: C19H20ClNO5
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)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.824 g/mol  logS: -4.33893  SlogP: 3.7886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978758  Sterimol/B1: 2.45454  Sterimol/B2: 4.36355  Sterimol/B3: 4.45078
  Sterimol/B4: 8.87081  Sterimol/L: 17.5887 
 
 Surface and Volume Properties
  Accessible surface: 639.394  Positive charged surface: 380.309  Negative charged surface: 259.085  Volume: 344.375
  Hydrophobic surface: 492.543  Hydrophilic surface: 146.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00559314
CHEMBLOCK-ZINC04580814