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PUBCHEM-ZINC00598412

 MMsINC code: MMs02711377
Type: Ionized
Formula: C16H21INO2+
SMILES:   Ic1ccc(cc1)C1CC2[NH+](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/p+1/t12-,13-,14+,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.253 g/mol  logS: -3.22713  SlogP: 1.6134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239387  Sterimol/B1: 3.75669  Sterimol/B2: 3.93061  Sterimol/B3: 4.72413
  Sterimol/B4: 6.01747  Sterimol/L: 14.2457 
 
 Surface and Volume Properties
  Accessible surface: 523.866  Positive charged surface: 341.468  Negative charged surface: 182.398  Volume: 302
  Hydrophobic surface: 465.448  Hydrophilic surface: 58.418
 
 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:


MMs02711376
PUBCHEM-ZINC00598412