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IBS-ZINC02131929

 MMsINC code: MMs01793140
Type: Ionized
Formula: C23H24NO5+
SMILES:   O\1c2c(ccc(O)c2C[NH+]2CCC(CC2)C)C(=O)/C/1=C/c1cc2OCOc2cc1
InChI:   InChI=1/C23H23NO5/c1-14-6-8-24(9-7-14)12-17-18(25)4-3-16-22(26)21(29-23(16)17)11-15-2-5-19-20(10-15)28-13-27-19/h2-5,10-11,14,25H,6-9,12-13H2,1H3/p+1/b21-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.447 g/mol  logS: -5.25807  SlogP: 2.8183  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0489642  Sterimol/B1: 2.65127  Sterimol/B2: 2.703  Sterimol/B3: 4.87978
  Sterimol/B4: 6.94259  Sterimol/L: 20.3757 
 
 Surface and Volume Properties
  Accessible surface: 668.213  Positive charged surface: 484.258  Negative charged surface: 183.955  Volume: 373.875
  Hydrophobic surface: 519.56  Hydrophilic surface: 148.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01793137
IBS-ZINC02131929