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PUBCHEM-ZINC02562359

 MMsINC code: MMs02901530
Type: Neutral
Formula: C9H16O9
SMILES:   OC(C(O)C(O)CC(=O)C(O)=O)C(O)C(O)CO
InChI:   InChI=1/C9H16O9/c10-2-5(13)7(15)8(16)6(14)3(11)1-4(12)9(17)18/h3,5-8,10-11,13-16H,1-2H2,(H,17,18)/t3-,5+,6+,7+,8+/m0/s1

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Potential Energy
Epot(MMFF94)=92.5776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.218 g/mol  logS: 1.41559  SlogP: -4.173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648916  Sterimol/B1: 2.91574  Sterimol/B2: 3.27145  Sterimol/B3: 3.58813
  Sterimol/B4: 3.81354  Sterimol/L: 16.6384 
 
 Surface and Volume Properties
  Accessible surface: 459.216  Positive charged surface: 292.307  Negative charged surface: 166.909  Volume: 219.875
  Hydrophobic surface: 111.098  Hydrophilic surface: 348.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02901531
PUBCHEM-ZINC02562359