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PUBCHEM-ZINC00011666

 MMsINC code: MMs02626483
Type: Ionized
Formula: C20H24NO3+
SMILES:   O(C)c1cc2-c3c(CC4[NH+](CCc(c1)c24)CCC)ccc(O)c3O
InChI:   InChI=1/C20H23NO3/c1-3-7-21-8-6-13-9-14(24-2)11-15-18(13)16(21)10-12-4-5-17(22)20(23)19(12)15/h4-5,9,11,16,22-23H,3,6-8,10H2,1-2H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.416 g/mol  logS: -3.88152  SlogP: 2.31704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456692  Sterimol/B1: 3.2032  Sterimol/B2: 3.31213  Sterimol/B3: 5.86795
  Sterimol/B4: 6.38382  Sterimol/L: 15.2224 
 
 Surface and Volume Properties
  Accessible surface: 569.839  Positive charged surface: 422.451  Negative charged surface: 138.354  Volume: 326.75
  Hydrophobic surface: 454.744  Hydrophilic surface: 115.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs02626482
PUBCHEM-ZINC00011666