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IBS-ZINC04029167

 MMsINC code: MMs01875787
Type: Ionized
Formula: C22H23N2O5-
SMILES:   O(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)[O-]
InChI:   InChI=1/C22H24N2O5/c25-20(23-18(21(26)27)14-16-8-3-1-4-9-16)19-12-7-13-24(19)22(28)29-15-17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H,23,25)(H,26,27)/p-1/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.435 g/mol  logS: -4.31245  SlogP: 1.53137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15416  Sterimol/B1: 2.54993  Sterimol/B2: 3.7477  Sterimol/B3: 5.76281
  Sterimol/B4: 9.05053  Sterimol/L: 16.9463 
 
 Surface and Volume Properties
  Accessible surface: 678.789  Positive charged surface: 406.442  Negative charged surface: 272.347  Volume: 379.375
  Hydrophobic surface: 539.913  Hydrophilic surface: 138.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01875786
IBS-ZINC04029167