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CHEMBLOCK-ZINC03623506

 MMsINC code: MMs00538491
Type: Neutral
Formula: C19H20ClNO4
SMILES:   Clc1cc(ccc1)C(=O)NC(CC(O)=O)c1ccc(OCCC)cc1
InChI:   InChI=1/C19H20ClNO4/c1-2-10-25-16-8-6-13(7-9-16)17(12-18(22)23)21-19(24)14-4-3-5-15(20)11-14/h3-9,11,17H,2,10,12H2,1H3,(H,21,24)(H,22,23)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.825 g/mol  logS: -4.49032  SlogP: 4.1701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536917  Sterimol/B1: 3.02904  Sterimol/B2: 4.20338  Sterimol/B3: 4.30494
  Sterimol/B4: 9.21175  Sterimol/L: 17.9179 
 
 Surface and Volume Properties
  Accessible surface: 637.379  Positive charged surface: 348.949  Negative charged surface: 288.43  Volume: 336.75
  Hydrophobic surface: 490.717  Hydrophilic surface: 146.662
 
 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


MMs00538492
CHEMBLOCK-ZINC03623506