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PUBCHEM-ZINC02018255

 MMsINC code: MMs02853942
Type: Ionized
Formula: C14H27O3-
SMILES:   OC(CCCCCCCCC(=O)[O-])CCCC
InChI:   InChI=1/C14H28O3/c1-2-3-10-13(15)11-8-6-4-5-7-9-12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/p-1/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.56734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.367 g/mol  logS: -3.75182  SlogP: 2.4082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018891  Sterimol/B1: 2.47475  Sterimol/B2: 3.14644  Sterimol/B3: 3.31372
  Sterimol/B4: 3.5114  Sterimol/L: 21.6688 
 
 Surface and Volume Properties
  Accessible surface: 573.376  Positive charged surface: 425.822  Negative charged surface: 147.554  Volume: 273
  Hydrophobic surface: 416.866  Hydrophilic surface: 156.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02853941
PUBCHEM-ZINC02018255