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FDA-ZINC03831152

 MMsINC code: MMs01727062
Type: Ionized
Formula: C17H20NO3+
SMILES:   O1C2C34C(C([NH+](CC3)C)Cc3c4c1c(O)cc3)C=CC2O
InChI:   InChI=1/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/p+1/t10-,11+,13-,16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.351 g/mol  logS: -1.62288  SlogP: -0.21903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.325968  Sterimol/B1: 4.16034  Sterimol/B2: 4.16353  Sterimol/B3: 4.59866
  Sterimol/B4: 5.56424  Sterimol/L: 11.6898 
 
 Surface and Volume Properties
  Accessible surface: 463.761  Positive charged surface: 355.669  Negative charged surface: 108.092  Volume: 271.75
  Hydrophobic surface: 309.305  Hydrophilic surface: 154.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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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MMs01727061
FDA-ZINC03831152