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ACROSORGANICS-ZINC06662113

MMsINC code: MMs00019086

Type: Ionized
Formula: C7H10O4-2
SMILES:   O=C([O-])C(CCCC(=O)[O-])C
InChI:   InChI=1/C7H12O4/c1-5(7(10)11)3-2-4-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)/p-2/t5-/m1/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=19.6232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.153 g/mol  logS: -0.47227  SlogP: -1.7074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0990014  Sterimol/B1: 2.28347  Sterimol/B2: 2.56194  Sterimol/B3: 3.34105
  Sterimol/B4: 4.9784  Sterimol/L: 12.0479 
 
 Surface and Volume Properties
  Accessible surface: 349.098  Positive charged surface: 185.048  Negative charged surface: 164.049  Volume: 147
  Hydrophobic surface: 147.698  Hydrophilic surface: 201.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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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MMs00019085
ACROSORGANICS-ZINC06662113