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NCID-ZINC01719376

 MMsINC code: MMs02344529
Type: Ionized
Formula: C18H20NO4+
SMILES:   O(C)c1ccc2c(C[NH+]3CC2c2cc(OC)c(O)cc2C3)c1O
InChI:   InChI=1/C18H19NO4/c1-22-16-4-3-11-13-8-19(9-14(11)18(16)21)7-10-5-15(20)17(23-2)6-12(10)13/h3-6,13,20-21H,7-9H2,1-2H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.361 g/mol  logS: -2.55753  SlogP: 1.6918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179176  Sterimol/B1: 3.37638  Sterimol/B2: 3.3849  Sterimol/B3: 4.66376
  Sterimol/B4: 7.58936  Sterimol/L: 13.5352 
 
 Surface and Volume Properties
  Accessible surface: 534.757  Positive charged surface: 430.383  Negative charged surface: 104.373  Volume: 298
  Hydrophobic surface: 414.618  Hydrophilic surface: 120.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02344528
NCID-ZINC01719376