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IBS-ZINC03984504

 MMsINC code: MMs01872912
Type: Ionized
Formula: C20H26NO5+
SMILES:   O1c2c(OC1)cc1c(C([NH+](CC1)C)C/C(/O)=C\1/CCCCC/1=O)c2OC
InChI:   InChI=1/C20H25NO5/c1-21-8-7-12-9-17-19(26-11-25-17)20(24-2)18(12)14(21)10-16(23)13-5-3-4-6-15(13)22/h9,14,23H,3-8,10-11H2,1-2H3/p+1/b16-13-/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.43 g/mol  logS: -2.45372  SlogP: 1.97657  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.172838  Sterimol/B1: 2.18354  Sterimol/B2: 3.38603  Sterimol/B3: 6.98175
  Sterimol/B4: 7.001  Sterimol/L: 16.4227 
 
 Surface and Volume Properties
  Accessible surface: 598.811  Positive charged surface: 483.177  Negative charged surface: 115.633  Volume: 345.875
  Hydrophobic surface: 479.432  Hydrophilic surface: 119.379
 
 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: 1
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Parent related molecule:


MMs01872905
IBS-ZINC03984504