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IBS-ZINC04145951

 MMsINC code: MMs01881816
Type: Ionized
Formula: C23H17ClNO4-
SMILES:   Clc1cc(C(=O)c2ccccc2)c(NC(CC(=O)c2ccccc2)C(=O)[O-])cc1
InChI:   InChI=1/C23H18ClNO4/c24-17-11-12-19(18(13-17)22(27)16-9-5-2-6-10-16)25-20(23(28)29)14-21(26)15-7-3-1-4-8-15/h1-13,20,25H,14H2,(H,28,29)/p-1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.845 g/mol  logS: -6.2259  SlogP: 3.3744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.598019  Sterimol/B1: 3.08311  Sterimol/B2: 4.15347  Sterimol/B3: 7.32231
  Sterimol/B4: 7.41036  Sterimol/L: 12.8286 
 
 Surface and Volume Properties
  Accessible surface: 590.735  Positive charged surface: 266.567  Negative charged surface: 324.168  Volume: 374.625
  Hydrophobic surface: 472.489  Hydrophilic surface: 118.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01881815
IBS-ZINC04145951