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PUBCHEM-ZINC03727897

 MMsINC code: MMs03059519
Type: Ionized
Formula: C17H20NO4+
SMILES:   O(C)c1ccc(OC)cc1C1[NH2+]CCc2c1cc(O)c(O)c2
InChI:   InChI=1/C17H19NO4/c1-21-11-3-4-16(22-2)13(8-11)17-12-9-15(20)14(19)7-10(12)5-6-18-17/h3-4,7-9,17-20H,5-6H2,1-2H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.35 g/mol  logS: -2.42962  SlogP: 1.41937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264947  Sterimol/B1: 2.42944  Sterimol/B2: 2.69064  Sterimol/B3: 5.84088
  Sterimol/B4: 8.67191  Sterimol/L: 12.5499 
 
 Surface and Volume Properties
  Accessible surface: 538.802  Positive charged surface: 424.095  Negative charged surface: 114.708  Volume: 292.625
  Hydrophobic surface: 407.639  Hydrophilic surface: 131.163
 
 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:


MMs03059518
PUBCHEM-ZINC03727897