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NCID-ZINC01711854

 MMsINC code: MMs02338775
Type: Neutral
Formula: C9H12O8
SMILES:   OC(=O)CC(CC(O)=O)(CC(O)=O)CC(O)=O
InChI:   InChI=1/C9H12O8/c10-5(11)1-9(2-6(12)13,3-7(14)15)4-8(16)17/h1-4H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)

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Potential Energy
Epot(MMFF94)=53.9501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.187 g/mol  logS: 0.94753  SlogP: -0.1284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.275442  Sterimol/B1: 2.11492  Sterimol/B2: 3.88123  Sterimol/B3: 5.09351
  Sterimol/B4: 5.9272  Sterimol/L: 11.0209 
 
 Surface and Volume Properties
  Accessible surface: 395.661  Positive charged surface: 227.469  Negative charged surface: 168.192  Volume: 198.625
  Hydrophobic surface: 82.0427  Hydrophilic surface: 313.6183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  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


MMs02338776
NCID-ZINC01711854