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PUBCHEM-ZINC03593497

MMsINC code: MMs03018208

Type: Ionized
Formula: C7H8O7-2
SMILES:   O(C(=O)CC(O)(CC(=O)[O-])C(=O)[O-])C
InChI:   InChI=1/C7H10O7/c1-14-5(10)3-7(13,6(11)12)2-4(8)9/h13H,2-3H2,1H3,(H,8,9)(H,11,12)/p-2/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=38.5664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.134 g/mol  logS: -0.07259  SlogP: -3.8295  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118439  Sterimol/B1: 3.10542  Sterimol/B2: 3.40646  Sterimol/B3: 3.54762
  Sterimol/B4: 4.16108  Sterimol/L: 12.2461 
 
 Surface and Volume Properties
  Accessible surface: 366.418  Positive charged surface: 191.958  Negative charged surface: 174.46  Volume: 160.125
  Hydrophobic surface: 152.238  Hydrophilic surface: 214.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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MMs03018207
PUBCHEM-ZINC03593497