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NCID-ZINC01641888

 MMsINC code: MMs02283913
Type: Ionized
Formula: C12H22FO2-
SMILES:   FCCCCCCCCCCCC(=O)[O-]
InChI:   InChI=1/C12H23FO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11H2,(H,14,15)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.41506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.304 g/mol  logS: -3.74907  SlogP: 2.6068  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.022381  Sterimol/B1: 2.37316  Sterimol/B2: 2.37809  Sterimol/B3: 2.90169
  Sterimol/B4: 3.06545  Sterimol/L: 19.3516 
 
 Surface and Volume Properties
  Accessible surface: 503.302  Positive charged surface: 363.535  Negative charged surface: 139.767  Volume: 232.125
  Hydrophobic surface: 371.413  Hydrophilic surface: 131.889
 
 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: 1
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Parent related molecule:


MMs02283912
NCID-ZINC01641888