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PUBCHEM-ZINC07003237

 MMsINC code: MMs03909411
Type: Neutral
Formula: C25H17ClN2O6
SMILES:   Clc1ccccc1COc1ccc(N2C(=O)\C(=C\c3ccc(cc3)C(O)=O)\C(=O)NC2=O)
cc1
InChI:   InChI=1/C25H17ClN2O6/c26-21-4-2-1-3-17(21)14-34-19-11-9-18(10-12-19)28-23(30)20(22(29)27-25(28)33)13-15-5-7-16(8-6-15)24(31)32/h1-13H,14H2,(H,31,32)(H,27,29,33)/b20-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.872 g/mol  logS: -7.05094  SlogP: 4.55  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648391  Sterimol/B1: 2.63717  Sterimol/B2: 6.07055  Sterimol/B3: 6.73825
  Sterimol/B4: 6.96116  Sterimol/L: 18.2327 
 
 Surface and Volume Properties
  Accessible surface: 731.818  Positive charged surface: 368.182  Negative charged surface: 363.637  Volume: 411.5
  Hydrophobic surface: 509.01  Hydrophilic surface: 222.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules


MMs03909412
PUBCHEM-ZINC07003237