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NCID-ZINC01642501

 MMsINC code: MMs02284312
Type: Ionized
Formula: C13H25O2S-
SMILES:   S(CCCCCCCC(=O)[O-])CCCCC
InChI:   InChI=1/C13H26O2S/c1-2-3-8-11-16-12-9-6-4-5-7-10-13(14)15/h2-12H2,1H3,(H,14,15)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.64721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.407 g/mol  logS: -3.9158  SlogP: 3.0003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152175  Sterimol/B1: 2.19147  Sterimol/B2: 2.3745  Sterimol/B3: 2.38072
  Sterimol/B4: 3.91218  Sterimol/L: 21.9251 
 
 Surface and Volume Properties
  Accessible surface: 558.858  Positive charged surface: 402.582  Negative charged surface: 156.276  Volume: 269
  Hydrophobic surface: 407.23  Hydrophilic surface: 151.628
 
 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:


MMs02284311
NCID-ZINC01642501