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CHEMBLOCK-ZINC00034449

 MMsINC code: MMs00486713
Type: Ionized
Formula: C19H24NO4+
SMILES:   O(CC)c1cc(ccc1O)C1[NH2+]CCc2c1cc(OC)c(OC)c2
InChI:   InChI=1/C19H23NO4/c1-4-24-16-10-13(5-6-15(16)21)19-14-11-18(23-3)17(22-2)9-12(14)7-8-20-19/h5-6,9-11,19-21H,4,7-8H2,1-3H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.404 g/mol  logS: -3.16916  SlogP: 2.11247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12037  Sterimol/B1: 2.54105  Sterimol/B2: 5.74503  Sterimol/B3: 6.44826
  Sterimol/B4: 6.56527  Sterimol/L: 16.9263 
 
 Surface and Volume Properties
  Accessible surface: 606.605  Positive charged surface: 493.093  Negative charged surface: 113.512  Volume: 330.375
  Hydrophobic surface: 492.358  Hydrophilic surface: 114.247
 
 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:


MMs00486712
CHEMBLOCK-ZINC00034449