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PUBCHEM-ZINC05966880

 MMsINC code: MMs03466670
Type: Ionized
Formula: C19H24NO3+
SMILES:   O(C)c1cc2c(cc1O)C([NH+](CC2)C)Cc1ccc(OC)cc1
InChI:   InChI=1/C19H23NO3/c1-20-9-8-14-11-19(23-3)18(21)12-16(14)17(20)10-13-4-6-15(22-2)7-5-13/h4-7,11-12,17,21H,8-10H2,1-3H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.405 g/mol  logS: -2.98399  SlogP: 1.85944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242839  Sterimol/B1: 2.24817  Sterimol/B2: 3.75067  Sterimol/B3: 5.0102
  Sterimol/B4: 9.82095  Sterimol/L: 13.495 
 
 Surface and Volume Properties
  Accessible surface: 563.409  Positive charged surface: 445.856  Negative charged surface: 117.553  Volume: 321.125
  Hydrophobic surface: 479.383  Hydrophilic surface: 84.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03466669
PUBCHEM-ZINC05966880