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PUBCHEM-ZINC04102370

 MMsINC code: MMs03091838
Type: Ionized
Formula: C16H18NO4+
SMILES:   O1c2c(OC1)cc1c(C34C([NH+](CC3O)C1)CC(O)C=C4)c2
InChI:   InChI=1/C16H17NO4/c18-10-1-2-16-11-5-13-12(20-8-21-13)3-9(11)6-17(7-15(16)19)14(16)4-10/h1-3,5,10,14-15,18-19H,4,6-8H2/p+1/t10-,14-,15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.323 g/mol  logS: -1.72022  SlogP: -0.6181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158863  Sterimol/B1: 2.97845  Sterimol/B2: 3.3705  Sterimol/B3: 4.74395
  Sterimol/B4: 5.83317  Sterimol/L: 13.828 
 
 Surface and Volume Properties
  Accessible surface: 467.398  Positive charged surface: 354.456  Negative charged surface: 112.941  Volume: 262.75
  Hydrophobic surface: 286.932  Hydrophilic surface: 180.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03091837
PUBCHEM-ZINC04102370