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IBS-ZINC01786955

 MMsINC code: MMs01774868
Type: Ionized
Formula: C24H17ClNO7-
SMILES:   Clc1ccc(NC(=O)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(=O)[O-])cc
1
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)/p-1/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.853 g/mol  logS: -6.92969  SlogP: 2.4796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173641  Sterimol/B1: 3.35554  Sterimol/B2: 3.94924  Sterimol/B3: 6.49049
  Sterimol/B4: 12.1456  Sterimol/L: 17.3623 
 
 Surface and Volume Properties
  Accessible surface: 738.923  Positive charged surface: 311.972  Negative charged surface: 426.951  Volume: 413.875
  Hydrophobic surface: 584.471  Hydrophilic surface: 154.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01774867
IBS-ZINC01786955