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NIH-ZINC04039838

 MMsINC code: MMs02528481
Type: Ionized
Formula: C26H34N3O7+
SMILES:   O(C)c1c(cccc1OC)C1N(CC[NH+](C)C)C(=O)C(O)=C1C(=O)c1c(C)c([nH
]c1C)C(OCC)=O
InChI:   InChI=1/C26H33N3O7/c1-8-36-26(33)20-14(2)18(15(3)27-20)22(30)19-21(16-10-9-11-17(34-6)24(16)35-7)29(13-12-28(4)5)25(32)23(19)31/h9-11,21,27,31H,8,12-13H2,1-7H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.572 g/mol  logS: -3.6158  SlogP: 1.64374  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0725441  Sterimol/B1: 4.27559  Sterimol/B2: 4.43085  Sterimol/B3: 4.81461
  Sterimol/B4: 6.32614  Sterimol/L: 20.3466 
 
 Surface and Volume Properties
  Accessible surface: 778.347  Positive charged surface: 596.451  Negative charged surface: 181.895  Volume: 484
  Hydrophobic surface: 575.927  Hydrophilic surface: 202.42
 
 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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02528476
NIH-ZINC04039838