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IBS-ZINC02129625

 MMsINC code: MMs01792389
Type: Ionized
Formula: C21H20NO6+
SMILES:   O1c2c(cccc2)C(O)=C(C2[NH+](CCc3c2c(OC)c2OCOc2c3)C)C1=O
InChI:   InChI=1/C21H19NO6/c1-22-8-7-11-9-14-19(27-10-26-14)20(25-2)15(11)17(22)16-18(23)12-5-3-4-6-13(12)28-21(16)24/h3-6,9,17,23H,7-8,10H2,1-2H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.392 g/mol  logS: -4.28542  SlogP: 1.51957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175611  Sterimol/B1: 2.49046  Sterimol/B2: 2.96602  Sterimol/B3: 5.49433
  Sterimol/B4: 9.42001  Sterimol/L: 14.1887 
 
 Surface and Volume Properties
  Accessible surface: 582.435  Positive charged surface: 430.069  Negative charged surface: 152.366  Volume: 344.75
  Hydrophobic surface: 448.991  Hydrophilic surface: 133.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01792388
IBS-ZINC02129625