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PUBCHEM-ZINC05763877

 MMsINC code: MMs03377249
Type: Neutral
Formula: C16H20INO2
SMILES:   Ic1ccc(cc1)C1CC2NC(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/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)=77.4923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.245 g/mol  logS: -3.32234  SlogP: 2.9343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17722  Sterimol/B1: 2.45512  Sterimol/B2: 4.35125  Sterimol/B3: 5.26662
  Sterimol/B4: 5.75753  Sterimol/L: 14.7554 
 
 Surface and Volume Properties
  Accessible surface: 520.019  Positive charged surface: 319.321  Negative charged surface: 200.698  Volume: 296.125
  Hydrophobic surface: 457.311  Hydrophilic surface: 62.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03377250
PUBCHEM-ZINC05763877