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PUBCHEM-ZINC05855130

 MMsINC code: MMs03419204
Type: Ionized
Formula: C14H25O3-
SMILES:   O=C(CCCCCCCCCCCC(=O)[O-])C
InChI:   InChI=1/C14H26O3/c1-13(15)11-9-7-5-3-2-4-6-8-10-12-14(16)17/h2-12H2,1H3,(H,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.31473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.351 g/mol  logS: -3.95946  SlogP: 2.6164  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0163496  Sterimol/B1: 2.37407  Sterimol/B2: 2.37954  Sterimol/B3: 2.38362
  Sterimol/B4: 3.73052  Sterimol/L: 21.6761 
 
 Surface and Volume Properties
  Accessible surface: 573.081  Positive charged surface: 407.447  Negative charged surface: 165.634  Volume: 266
  Hydrophobic surface: 435.938  Hydrophilic surface: 137.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03419203
PUBCHEM-ZINC05855130