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IBS-ZINC04085521

 MMsINC code: MMs01879634
Type: Ionized
Formula: C25H26NO4+
SMILES:   O1c2c(C=C(\C=C\3/Oc4c(ccc(O)c4C[NH+]4CCCCC4)C/3=O)C1C)cccc2
InChI:   InChI=1/C25H25NO4/c1-16-18(13-17-7-3-4-8-22(17)29-16)14-23-24(28)19-9-10-21(27)20(25(19)30-23)15-26-11-5-2-6-12-26/h3-4,7-10,13-14,16,27H,2,5-6,11-12,15H2,1H3/p+1/b23-14-/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.486 g/mol  logS: -5.82959  SlogP: 3.5509  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.071269  Sterimol/B1: 2.14788  Sterimol/B2: 5.25166  Sterimol/B3: 5.5705
  Sterimol/B4: 7.66917  Sterimol/L: 16.3175 
 
 Surface and Volume Properties
  Accessible surface: 694.186  Positive charged surface: 478.024  Negative charged surface: 216.163  Volume: 397.375
  Hydrophobic surface: 575.237  Hydrophilic surface: 118.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01879633
IBS-ZINC04085521