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FDA-ZINC00000802

 MMsINC code: MMs01724822
Type: Ionized
Formula: C19H24NO5+
SMILES:   O(C)c1c(OC)cc(cc1OC)CC1[NH2+]CCc2c1cc(O)c(O)c2
InChI:   InChI=1/C19H23NO5/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14/h7-10,14,20-22H,4-6H2,1-3H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.403 g/mol  logS: -2.54147  SlogP: 1.62234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122393  Sterimol/B1: 2.20708  Sterimol/B2: 2.65447  Sterimol/B3: 5.55197
  Sterimol/B4: 8.9564  Sterimol/L: 17.075 
 
 Surface and Volume Properties
  Accessible surface: 608.026  Positive charged surface: 489.581  Negative charged surface: 118.445  Volume: 334.375
  Hydrophobic surface: 474.939  Hydrophilic surface: 133.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01724821
FDA-ZINC00000802