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PUBCHEM-ZINC05113085

 MMsINC code: MMs03201462
Type: Ionized
Formula: C17H32IO2-
SMILES:   ICCCCCCCCCCCCCCCCC(=O)[O-]
InChI:   InChI=1/C17H33IO2/c18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17(19)20/h1-16H2,(H,19,20)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.53496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.345 g/mol  logS: -7.80975  SlogP: 5.0228  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0117815  Sterimol/B1: 2.37049  Sterimol/B2: 2.37226  Sterimol/B3: 2.99489
  Sterimol/B4: 3.5786  Sterimol/L: 27.2197 
 
 Surface and Volume Properties
  Accessible surface: 711.188  Positive charged surface: 485.342  Negative charged surface: 225.847  Volume: 346.875
  Hydrophobic surface: 613.303  Hydrophilic surface: 97.885
 
 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: 1  Oprea's lead like rule: 0
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MMs03201461
PUBCHEM-ZINC05113085