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IBS-ZINC04083825

 MMsINC code: MMs01879006
Type: Ionized
Formula: C23H24NO5+
SMILES:   O\1c2c(ccc(O)c2C[NH+]2CC(CCC2)C)C(=O)/C/1=C\c1cc2OCOc2cc1
InChI:   InChI=1/C23H23NO5/c1-14-3-2-8-24(11-14)12-17-18(25)6-5-16-22(26)21(29-23(16)17)10-15-4-7-19-20(9-15)28-13-27-19/h4-7,9-10,14,25H,2-3,8,11-13H2,1H3/p+1/b21-10-/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.447 g/mol  logS: -4.94462  SlogP: 2.8183  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.126606  Sterimol/B1: 2.36067  Sterimol/B2: 3.21264  Sterimol/B3: 5.1428
  Sterimol/B4: 10.6013  Sterimol/L: 16.1644 
 
 Surface and Volume Properties
  Accessible surface: 629.908  Positive charged surface: 437.913  Negative charged surface: 191.995  Volume: 372.625
  Hydrophobic surface: 461.544  Hydrophilic surface: 168.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01879005
IBS-ZINC04083825