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PUBCHEM-ZINC03785745

 MMsINC code: MMs03076116
Type: Neutral
Formula: C16H20INO2
SMILES:   Ic1ccc(cc1)C1CC2N(C(CC2)C1C(OC)=O)C
InChI:   InChI=1/C16H20INO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13+,14+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.245 g/mol  logS: -3.25152  SlogP: 3.0305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165132  Sterimol/B1: 3.14603  Sterimol/B2: 3.92929  Sterimol/B3: 4.52615
  Sterimol/B4: 5.1975  Sterimol/L: 14.5937 
 
 Surface and Volume Properties
  Accessible surface: 517.714  Positive charged surface: 328.423  Negative charged surface: 189.291  Volume: 293.375
  Hydrophobic surface: 496.775  Hydrophilic surface: 20.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03076117
PUBCHEM-ZINC03785745