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ACROSORGANICS-ZINC01531036

 MMsINC code: MMs00008964
Type: Ionized
Formula: C9H14O4-2
SMILES:   O=C([O-])CCCCCCCC(=O)[O-]
InChI:   InChI=1/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.48961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.207 g/mol  logS: -1.81616  SlogP: -0.7831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349406  Sterimol/B1: 2.36754  Sterimol/B2: 2.36967  Sterimol/B3: 2.96887
  Sterimol/B4: 3.00487  Sterimol/L: 15.8913 
 
 Surface and Volume Properties
  Accessible surface: 416.533  Positive charged surface: 252.694  Negative charged surface: 163.839  Volume: 182.5
  Hydrophobic surface: 222.032  Hydrophilic surface: 194.501
 
 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:


MMs00008963
ACROSORGANICS-ZINC01531036