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NIH-ZINC04040749

 MMsINC code: MMs02528695
Type: Ionized
Formula: C26H28ClN2O5+
SMILES:   Clc1ccc(cc1)C(=O)C=1C(N(CC[NH+]2CCOCC2)C(=O)C=1O)c1cc(OCC=C)
ccc1
InChI:   InChI=1/C26H27ClN2O5/c1-2-14-34-21-5-3-4-19(17-21)23-22(24(30)18-6-8-20(27)9-7-18)25(31)26(32)29(23)11-10-28-12-15-33-16-13-28/h2-9,17,23,31H,1,10-16H2/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.972 g/mol  logS: -5.30848  SlogP: 2.4937  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.211152  Sterimol/B1: 2.097  Sterimol/B2: 5.56753  Sterimol/B3: 6.11934
  Sterimol/B4: 12.2231  Sterimol/L: 15.4977 
 
 Surface and Volume Properties
  Accessible surface: 758.685  Positive charged surface: 477.552  Negative charged surface: 281.133  Volume: 456
  Hydrophobic surface: 552.869  Hydrophilic surface: 205.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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: 0
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Parent related molecule:


MMs02528691
NIH-ZINC04040749