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PUBCHEM-ZINC05760794

 MMsINC code: MMs03374068
Type: Ionized
Formula: C18H25INO2+
SMILES:   Ic1ccc(cc1)C1CC2[NH+](C(CC2)C1C(OC(C)C)=O)C
InChI:   InChI=1/C18H24INO2/c1-11(2)22-18(21)17-15(12-4-6-13(19)7-5-12)10-14-8-9-16(17)20(14)3/h4-7,11,14-17H,8-10H2,1-3H3/p+1/t14-,15+,16+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.1357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.307 g/mol  logS: -3.88155  SlogP: 2.392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180788  Sterimol/B1: 3.49592  Sterimol/B2: 3.94842  Sterimol/B3: 4.22642
  Sterimol/B4: 7.55136  Sterimol/L: 13.9889 
 
 Surface and Volume Properties
  Accessible surface: 565.161  Positive charged surface: 359.121  Negative charged surface: 206.04  Volume: 336.875
  Hydrophobic surface: 489.549  Hydrophilic surface: 75.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03374067
PUBCHEM-ZINC05760794