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CHEMBRIDGE-ZINC02178475

 MMsINC code: MMs00703580
Type: Ionized
Formula: C24H16ClN2O5-
SMILES:   Clc1cc(ccc1OCc1cc(ccc1)C(=O)[O-])\C=C/1\NC(=O)N(C\1=O)c1cccc
c1
InChI:   InChI=1/C24H17ClN2O5/c25-19-12-15(9-10-21(19)32-14-16-5-4-6-17(11-16)23(29)30)13-20-22(28)27(24(31)26-20)18-7-2-1-3-8-18/h1-13H,14H2,(H,26,31)(H,29,30)/p-1/b20-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.854 g/mol  logS: -6.98004  SlogP: 3.6462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217927  Sterimol/B1: 3.49998  Sterimol/B2: 3.53525  Sterimol/B3: 4.15624
  Sterimol/B4: 4.54064  Sterimol/L: 24.3848 
 
 Surface and Volume Properties
  Accessible surface: 710.152  Positive charged surface: 328.604  Negative charged surface: 381.548  Volume: 397.25
  Hydrophobic surface: 519.09  Hydrophilic surface: 191.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00703579
CHEMBRIDGE-ZINC02178475