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PUBCHEM-ZINC04216585

 MMsINC code: MMs03102279
Type: Ionized
Formula: C16H30IO2-
SMILES:   ICCCCCCCCCCCCCCCC(=O)[O-]
InChI:   InChI=1/C16H31IO2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h1-15H2,(H,18,19)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.72181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.318 g/mol  logS: -7.29453  SlogP: 4.6327  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0131696  Sterimol/B1: 2.36901  Sterimol/B2: 2.36933  Sterimol/B3: 2.94475
  Sterimol/B4: 3.03254  Sterimol/L: 25.951 
 
 Surface and Volume Properties
  Accessible surface: 673.572  Positive charged surface: 454.723  Negative charged surface: 218.849  Volume: 329.625
  Hydrophobic surface: 577.858  Hydrophilic surface: 95.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 0
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MMs03102278
PUBCHEM-ZINC04216585