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ACROSORGANICS-ZINC01529497

 MMsINC code: MMs00008864
Type: Ionized
Formula: C12H20O4-2
SMILES:   O=C([O-])CCCCCCCCCCC(=O)[O-]
InChI:   InChI=1/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.96642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.288 g/mol  logS: -3.36182  SlogP: 0.3872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216978  Sterimol/B1: 2.36801  Sterimol/B2: 2.37125  Sterimol/B3: 2.93347
  Sterimol/B4: 3.80749  Sterimol/L: 19.6826 
 
 Surface and Volume Properties
  Accessible surface: 505.635  Positive charged surface: 331.623  Negative charged surface: 174.011  Volume: 236.625
  Hydrophobic surface: 312.808  Hydrophilic surface: 192.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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:


MMs00008863
ACROSORGANICS-ZINC01529497