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NCID-ZINC05353039

 MMsINC code: MMs02454523
Type: Ionized
Formula: C13H23INO3-
SMILES:   ICC(=O)NCCCCCCCCCCC(=O)[O-]
InChI:   InChI=1/C13H24INO3/c14-11-12(16)15-10-8-6-4-2-1-3-5-7-9-13(17)18/h1-11H2,(H,15,16)(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.29861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.235 g/mol  logS: -4.891  SlogP: 1.7984  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0182099  Sterimol/B1: 2.42852  Sterimol/B2: 2.89908  Sterimol/B3: 3.82538
  Sterimol/B4: 4.2353  Sterimol/L: 22.0819 
 
 Surface and Volume Properties
  Accessible surface: 603.251  Positive charged surface: 374.227  Negative charged surface: 229.024  Volume: 293.5
  Hydrophobic surface: 455.545  Hydrophilic surface: 147.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02454522
NCID-ZINC05353039