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PUBCHEM-ZINC05763877

 MMsINC code: MMs03377250
Type: Ionized
Formula: C16H21INO2+
SMILES:   Ic1ccc(cc1)C1CC2[NH2+]C(C1C(OC)=O)C(C2)C
InChI:   InChI=1/C16H20INO2/c1-9-7-12-8-13(10-3-5-11(17)6-4-10)14(15(9)18-12)16(19)20-2/h3-6,9,12-15,18H,7-8H2,1-2H3/p+1/t9-,12+,13-,14+,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.253 g/mol  logS: -3.29795  SlogP: 1.9081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202621  Sterimol/B1: 2.43136  Sterimol/B2: 3.89708  Sterimol/B3: 5.23022
  Sterimol/B4: 5.61564  Sterimol/L: 15.0857 
 
 Surface and Volume Properties
  Accessible surface: 527.351  Positive charged surface: 336.002  Negative charged surface: 191.349  Volume: 298.375
  Hydrophobic surface: 461.188  Hydrophilic surface: 66.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs03377249
PUBCHEM-ZINC05763877