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PUBCHEM-ZINC06195988

 MMsINC code: MMs03600074
Type: Ionized
Formula: C26H33N2O6+
SMILES:   O(CC)c1cc(ccc1O)C\1N(CCC[NH+](C)C)C(=O)C(=O)/C/1=C(/O)\c1cc(
C)c(OC)cc1
InChI:   InChI=1/C26H32N2O6/c1-6-34-21-15-17(8-10-19(21)29)23-22(24(30)18-9-11-20(33-5)16(2)14-18)25(31)26(32)28(23)13-7-12-27(3)4/h8-11,14-15,23,29-30H,6-7,12-13H2,1-5H3/p+1/b24-22-/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.558 g/mol  logS: -4.16436  SlogP: 2.15972  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.19078  Sterimol/B1: 2.13084  Sterimol/B2: 4.9255  Sterimol/B3: 6.10048
  Sterimol/B4: 13.0185  Sterimol/L: 17.3896 
 
 Surface and Volume Properties
  Accessible surface: 786.728  Positive charged surface: 600.638  Negative charged surface: 186.091  Volume: 465
  Hydrophobic surface: 544.086  Hydrophilic surface: 242.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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:


MMs03600067
PUBCHEM-ZINC06195988