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IBS-ZINC05050105

 MMsINC code: MMs01918208
Type: Ionized
Formula: C23H27N2O5+
SMILES:   O(C)c1cc(ccc1)C\1N(CC[NH+](C)C)C(=O)C(=O)/C/1=C(\O)/c1cc(OC)
ccc1
InChI:   InChI=1/C23H26N2O5/c1-24(2)11-12-25-20(15-7-5-9-17(13-15)29-3)19(22(27)23(25)28)21(26)16-8-6-10-18(14-16)30-4/h5-10,13-14,20,26H,11-12H2,1-4H3/p+1/b21-19+/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.0368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.478 g/mol  logS: -3.83686  SlogP: 1.3655  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0828371  Sterimol/B1: 2.37265  Sterimol/B2: 2.92653  Sterimol/B3: 5.48267
  Sterimol/B4: 8.81079  Sterimol/L: 17.5507 
 
 Surface and Volume Properties
  Accessible surface: 698.905  Positive charged surface: 533.923  Negative charged surface: 164.982  Volume: 407
  Hydrophobic surface: 523.852  Hydrophilic surface: 175.053
 
 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:


MMs01918200
IBS-ZINC05050105