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IBS-ZINC02129626

 MMsINC code: MMs01792391
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1481 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: 0.175639  Sterimol/B1: 2.48931  Sterimol/B2: 2.96618  Sterimol/B3: 5.49494
  Sterimol/B4: 9.42188  Sterimol/L: 14.1874 
 
 Surface and Volume Properties
  Accessible surface: 578.266  Positive charged surface: 423.647  Negative charged surface: 154.619  Volume: 344.75
  Hydrophobic surface: 448.776  Hydrophilic surface: 129.49
 
 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:


MMs01792390
IBS-ZINC02129626