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IBS-ZINC04028238

 MMsINC code: MMs01875483
Type: Ionized
Formula: C26H36NO4+
SMILES:   O1c2c(OC1)cc1c(C([NH+](CC1)C)CC(=O)C(C\C=C(/CCC=C(C)C)\C)=C)
c2OC
InChI:   InChI=1/C26H35NO4/c1-17(2)8-7-9-18(3)10-11-19(4)22(28)15-21-24-20(12-13-27(21)5)14-23-25(26(24)29-6)31-16-30-23/h8,10,14,21H,4,7,9,11-13,15-16H2,1-3,5-6H3/p+1/b18-10+/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.577 g/mol  logS: -5.66009  SlogP: 4.22947  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.212139  Sterimol/B1: 2.86741  Sterimol/B2: 5.66138  Sterimol/B3: 6.34537
  Sterimol/B4: 6.90913  Sterimol/L: 16.7172 
 
 Surface and Volume Properties
  Accessible surface: 700.37  Positive charged surface: 533.869  Negative charged surface: 166.501  Volume: 451.5
  Hydrophobic surface: 569.725  Hydrophilic surface: 130.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs01875482
IBS-ZINC04028238