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PUBCHEM-ZINC05973687

 MMsINC code: MMs03469293
Type: Ionized
Formula: C13H25O3-
SMILES:   O(CCCCCCCCC(=O)[O-])CCCC
InChI:   InChI=1/C13H26O3/c1-2-3-11-16-12-9-7-5-4-6-8-10-13(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)=6.40562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.34 g/mol  logS: -3.06656  SlogP: 2.2837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016566  Sterimol/B1: 2.12958  Sterimol/B2: 2.37447  Sterimol/B3: 2.3841
  Sterimol/B4: 3.84203  Sterimol/L: 21.4428 
 
 Surface and Volume Properties
  Accessible surface: 553.846  Positive charged surface: 419.288  Negative charged surface: 134.559  Volume: 258.375
  Hydrophobic surface: 427.55  Hydrophilic surface: 126.296
 
 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:


MMs03469292
PUBCHEM-ZINC05973687