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PUBCHEM-ZINC04824286

 MMsINC code: MMs03175709
Type: Ionized
Formula: C20H21N2O4+
SMILES:   O(C)c1cc2c(cc1O)cncc2C1[NH2+]Cc2cc(O)c(OC)cc2C1
InChI:   InChI=1/C20H20N2O4/c1-25-19-6-11-3-16(22-9-12(11)4-17(19)23)15-10-21-8-13-5-18(24)20(26-2)7-14(13)15/h4-8,10,16,22-24H,3,9H2,1-2H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.398 g/mol  logS: -3.04936  SlogP: 2.38587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140917  Sterimol/B1: 2.35963  Sterimol/B2: 3.43889  Sterimol/B3: 5.98951
  Sterimol/B4: 7.31034  Sterimol/L: 15.4346 
 
 Surface and Volume Properties
  Accessible surface: 605.264  Positive charged surface: 459.038  Negative charged surface: 135.561  Volume: 336.5
  Hydrophobic surface: 458.578  Hydrophilic surface: 146.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs03175708
PUBCHEM-ZINC04824286