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CHEMBRIDGE-ZINC02178475

 MMsINC code: MMs00703579
Type: Neutral
Formula: C24H17ClN2O5
SMILES:   Clc1cc(ccc1OCc1cc(ccc1)C(O)=O)\C=C/1\NC(=O)N(C\1=O)c1ccccc1
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)/b20-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.862 g/mol  logS: -6.71959  SlogP: 4.9809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228482  Sterimol/B1: 3.5397  Sterimol/B2: 3.86022  Sterimol/B3: 3.95097
  Sterimol/B4: 5.26881  Sterimol/L: 22.8464 
 
 Surface and Volume Properties
  Accessible surface: 710.218  Positive charged surface: 349.144  Negative charged surface: 361.074  Volume: 393.125
  Hydrophobic surface: 524.704  Hydrophilic surface: 185.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00703580
CHEMBRIDGE-ZINC02178475