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CHEMBLOCK-ZINC04602551

 MMsINC code: MMs00561234
Type: Neutral
Formula: C18H17ClN2O4
SMILES:   Clc1ccc(cc1)C(NC(=O)c1ccc(NC(=O)C)cc1)CC(O)=O
InChI:   InChI=1/C18H17ClN2O4/c1-11(22)20-15-8-4-13(5-9-15)18(25)21-16(10-17(23)24)12-2-6-14(19)7-3-12/h2-9,16H,10H2,1H3,(H,20,22)(H,21,25)(H,23,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.797 g/mol  logS: -4.12041  SlogP: 3.3397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984038  Sterimol/B1: 2.76755  Sterimol/B2: 5.34863  Sterimol/B3: 5.77671
  Sterimol/B4: 7.03267  Sterimol/L: 16.7569 
 
 Surface and Volume Properties
  Accessible surface: 613.977  Positive charged surface: 313.504  Negative charged surface: 300.472  Volume: 325.625
  Hydrophobic surface: 447.328  Hydrophilic surface: 166.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00561235
CHEMBLOCK-ZINC04602551