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PUBCHEM-ZINC04102428

 MMsINC code: MMs03091910
Type: Ionized
Formula: C17H20NO5+
SMILES:   O1C2C(C3[NH+](CCC3=CC2O)C)c2c(cc(OC)c(O)c2)C1=O
InChI:   InChI=1/C17H19NO5/c1-18-4-3-8-5-12(20)16-14(15(8)18)9-6-11(19)13(22-2)7-10(9)17(21)23-16/h5-7,12,14-16,19-20H,3-4H2,1-2H3/p+1/t12-,14-,15+,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.349 g/mol  logS: -1.87944  SlogP: -0.3887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136551  Sterimol/B1: 2.33726  Sterimol/B2: 2.50884  Sterimol/B3: 5.29654
  Sterimol/B4: 7.72286  Sterimol/L: 14.6546 
 
 Surface and Volume Properties
  Accessible surface: 517.61  Positive charged surface: 382.411  Negative charged surface: 135.199  Volume: 291.5
  Hydrophobic surface: 316.89  Hydrophilic surface: 200.72
 
 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:


MMs03091909
PUBCHEM-ZINC04102428