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CHEMBLOCK-ZINC00028124

 MMsINC code: MMs00485532
Type: Neutral
Formula: C15H11Cl2NO4
SMILES:   Clc1cc(Cl)ccc1OCC(=O)Nc1cc(ccc1)C(O)=O
InChI:   InChI=1/C15H11Cl2NO4/c16-10-4-5-13(12(17)7-10)22-8-14(19)18-11-3-1-2-9(6-11)15(20)21/h1-7H,8H2,(H,18,19)(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.162 g/mol  logS: -4.86967  SlogP: 3.7091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153218  Sterimol/B1: 2.75557  Sterimol/B2: 2.77959  Sterimol/B3: 3.08281
  Sterimol/B4: 6.64033  Sterimol/L: 17.7666 
 
 Surface and Volume Properties
  Accessible surface: 555.486  Positive charged surface: 247.822  Negative charged surface: 307.664  Volume: 281.875
  Hydrophobic surface: 409.749  Hydrophilic surface: 145.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00485533
CHEMBLOCK-ZINC00028124