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PUBCHEM-ZINC01530214

 MMsINC code: MMs02813248
Type: Neutral
Formula: C7H8O7
SMILES:   OC(=O)C(C(=O)C(O)=O)CCC(O)=O
InChI:   InChI=1/C7H8O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=10.7002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.134 g/mol  logS: 0.25042  SlogP: -0.7943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825713  Sterimol/B1: 2.62509  Sterimol/B2: 2.95015  Sterimol/B3: 3.38036
  Sterimol/B4: 5.07541  Sterimol/L: 12.6867 
 
 Surface and Volume Properties
  Accessible surface: 376.41  Positive charged surface: 208.418  Negative charged surface: 167.991  Volume: 159.125
  Hydrophobic surface: 65.5526  Hydrophilic surface: 310.8574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02813249
PUBCHEM-ZINC01530214