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IBS-ZINC01786954

 MMsINC code: MMs01774865
Type: Neutral
Formula: C24H18ClNO7
SMILES:   Clc1ccc(NC(=O)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(O)=O)cc1
InChI:   InChI=1/C24H18ClNO7/c25-17-11-13-18(14-12-17)26-21(27)19(32-23(30)15-7-3-1-4-8-15)20(22(28)29)33-24(31)16-9-5-2-6-10-16/h1-14,19-20H,(H,26,27)(H,28,29)/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.861 g/mol  logS: -6.66924  SlogP: 3.8143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899836  Sterimol/B1: 3.60226  Sterimol/B2: 4.23289  Sterimol/B3: 5.4211
  Sterimol/B4: 8.27787  Sterimol/L: 18.6425 
 
 Surface and Volume Properties
  Accessible surface: 737.142  Positive charged surface: 342.779  Negative charged surface: 394.364  Volume: 408.625
  Hydrophobic surface: 584.421  Hydrophilic surface: 152.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01774866
IBS-ZINC01786954