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FDA-ZINC02018342

 MMsINC code: MMs01725764
Type: Ionized
Formula: C19H24NO3+
SMILES:   O(C)c1cc(ccc1)C(=O)CC[NH2+]C(C(O)c1ccccc1)C
InChI:   InChI=1/C19H23NO3/c1-14(19(22)15-7-4-3-5-8-15)20-12-11-18(21)16-9-6-10-17(13-16)23-2/h3-10,13-14,19-20,22H,11-12H2,1-2H3/p+1/t14-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.405 g/mol  logS: -3.25721  SlogP: 2.049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324311  Sterimol/B1: 2.28821  Sterimol/B2: 2.84929  Sterimol/B3: 4.51767
  Sterimol/B4: 5.912  Sterimol/L: 21.0211 
 
 Surface and Volume Properties
  Accessible surface: 611.772  Positive charged surface: 416.259  Negative charged surface: 195.514  Volume: 327.5
  Hydrophobic surface: 500.988  Hydrophilic surface: 110.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01725763
FDA-ZINC02018342