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IBS-ZINC06764573

 MMsINC code: MMs01972005
Type: Ionized
Formula: C23H24NO5+
SMILES:   O\1c2c(C(=O)/C/1=C\c1ccc(cc1)C(OC)=O)c(cc(O)c2C[NH+]1CCCC1)C
InChI:   InChI=1/C23H23NO5/c1-14-11-18(25)17(13-24-9-3-4-10-24)22-20(14)21(26)19(29-22)12-15-5-7-16(8-6-15)23(27)28-2/h5-8,11-12,25H,3-4,9-10,13H2,1-2H3/p+1/b19-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.447 g/mol  logS: -5.44163  SlogP: 2.54852  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0554627  Sterimol/B1: 2.2964  Sterimol/B2: 3.38534  Sterimol/B3: 3.73052
  Sterimol/B4: 10.6792  Sterimol/L: 17.3568 
 
 Surface and Volume Properties
  Accessible surface: 668.913  Positive charged surface: 480.061  Negative charged surface: 188.852  Volume: 382.25
  Hydrophobic surface: 537.367  Hydrophilic surface: 131.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01972004
IBS-ZINC06764573