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ACROSORGANICS-ZINC01587590

 MMsINC code: MMs00009603
Type: Ionized
Formula: C7H10O4-2
SMILES:   O=C([O-])C(CCCC)C(=O)[O-]
InChI:   InChI=1/C7H12O4/c1-2-3-4-5(6(8)9)7(10)11/h5H,2-4H2,1H3,(H,8,9)(H,10,11)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.10192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.153 g/mol  logS: -1.73247  SlogP: -1.7074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108846  Sterimol/B1: 2.77551  Sterimol/B2: 3.64578  Sterimol/B3: 3.93824
  Sterimol/B4: 3.98625  Sterimol/L: 11.5487 
 
 Surface and Volume Properties
  Accessible surface: 345.919  Positive charged surface: 180.401  Negative charged surface: 165.518  Volume: 146.5
  Hydrophobic surface: 162.698  Hydrophilic surface: 183.221
 
 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:


MMs00009602
ACROSORGANICS-ZINC01587590