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PUBCHEM-ZINC02530687

 MMsINC code: MMs02894650
Type: Neutral
Formula: C15H18INO2
SMILES:   Ic1ccc(cc1)C1CC2NC(CC2)C1C(OC)=O
InChI:   InChI=1/C15H18INO2/c1-19-15(18)14-12(8-11-6-7-13(14)17-11)9-2-4-10(16)5-3-9/h2-5,11-14,17H,6-8H2,1H3/t11-,12+,13+,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.218 g/mol  logS: -3.12057  SlogP: 2.6883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236684  Sterimol/B1: 2.40262  Sterimol/B2: 2.91397  Sterimol/B3: 4.15844
  Sterimol/B4: 7.65874  Sterimol/L: 13.9194 
 
 Surface and Volume Properties
  Accessible surface: 495.138  Positive charged surface: 293.811  Negative charged surface: 201.327  Volume: 278.375
  Hydrophobic surface: 457.682  Hydrophilic surface: 37.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02894651
PUBCHEM-ZINC02530687