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CHEMSTAR-ZINC04181831

 MMsINC code: MMs01110831
Type: Neutral
Formula: C9H12O7
SMILES:   OC(=O)CC(C(=O)CCC(O)=O)CC(O)=O
InChI:   InChI=1/C9H12O7/c10-6(1-2-7(11)12)5(3-8(13)14)4-9(15)16/h5H,1-4H2,(H,11,12)(H,13,14)(H,15,16)

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Potential Energy
Epot(MMFF94)=5.52944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.188 g/mol  logS: 0.80643  SlogP: -0.0141  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109296  Sterimol/B1: 2.7809  Sterimol/B2: 2.84254  Sterimol/B3: 3.72338
  Sterimol/B4: 5.63226  Sterimol/L: 13.9785 
 
 Surface and Volume Properties
  Accessible surface: 417.896  Positive charged surface: 254.56  Negative charged surface: 163.336  Volume: 192.125
  Hydrophobic surface: 133.894  Hydrophilic surface: 284.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01110832
CHEMSTAR-ZINC04181831