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PUBCHEM-ZINC04098079

 MMsINC code: MMs03090782
Type: Ionized
Formula: C17H20NO3+
SMILES:   O(C)c1cc2C34[NH+](CCc2cc1O)CC=C3C=CC(O)C4
InChI:   InChI=1/C17H19NO3/c1-21-16-9-14-11(8-15(16)20)4-6-18-7-5-12-2-3-13(19)10-17(12,14)18/h2-3,5,8-9,13,19-20H,4,6-7,10H2,1H3/p+1/t13-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.351 g/mol  logS: -2.42238  SlogP: 0.60937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27436  Sterimol/B1: 3.95588  Sterimol/B2: 4.50582  Sterimol/B3: 4.83689
  Sterimol/B4: 6.10414  Sterimol/L: 11.972 
 
 Surface and Volume Properties
  Accessible surface: 486.211  Positive charged surface: 368.295  Negative charged surface: 117.916  Volume: 279.5
  Hydrophobic surface: 339.49  Hydrophilic surface: 146.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03090781
PUBCHEM-ZINC04098079