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CHEMBLOCK-ZINC03623787

 MMsINC code: MMs00538615
Type: Neutral
Formula: C19H19Cl2NO4
SMILES:   Clc1cc(Cl)ccc1C(=O)NC(CC(O)=O)c1ccc(OCCC)cc1
InChI:   InChI=1/C19H19Cl2NO4/c1-2-9-26-14-6-3-12(4-7-14)17(11-18(23)24)22-19(25)15-8-5-13(20)10-16(15)21/h3-8,10,17H,2,9,11H2,1H3,(H,22,25)(H,23,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.27 g/mol  logS: -5.22461  SlogP: 4.8235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530943  Sterimol/B1: 3.0309  Sterimol/B2: 4.20325  Sterimol/B3: 4.29935
  Sterimol/B4: 9.22232  Sterimol/L: 17.9193 
 
 Surface and Volume Properties
  Accessible surface: 651.238  Positive charged surface: 332.734  Negative charged surface: 318.504  Volume: 351.25
  Hydrophobic surface: 516.896  Hydrophilic surface: 134.342
 
 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


MMs00538616
CHEMBLOCK-ZINC03623787