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CHEMBRIDGE-ZINC04371575

 MMsINC code: MMs00768894
Type: Neutral
Formula: C16H18INO3
SMILES:   Ic1ccc(NC(=O)C2CC(C)=C(CC2C(O)=O)C)cc1
InChI:   InChI=1/C16H18INO3/c1-9-7-13(14(16(20)21)8-10(9)2)15(19)18-12-5-3-11(17)4-6-12/h3-6,13-14H,7-8H2,1-2H3,(H,18,19)(H,20,21)/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.228 g/mol  logS: -3.16659  SlogP: 3.6769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723399  Sterimol/B1: 2.26556  Sterimol/B2: 3.29713  Sterimol/B3: 4.033
  Sterimol/B4: 8.42337  Sterimol/L: 16.9854 
 
 Surface and Volume Properties
  Accessible surface: 556.897  Positive charged surface: 296.736  Negative charged surface: 260.161  Volume: 299
  Hydrophobic surface: 448.438  Hydrophilic surface: 108.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00768895
CHEMBRIDGE-ZINC04371575