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PUBCHEM-ZINC04521632

 MMsINC code: MMs03127868
Type: Neutral
Formula: C9H16O9
SMILES:   O1C(C(O)C(O)CO)C(O)C(O)CC1(O)C(O)=O
InChI:   InChI=1/C9H16O9/c10-2-4(12)6(14)7-5(13)3(11)1-9(17,18-7)8(15)16/h3-7,10-14,17H,1-2H2,(H,15,16)/t3-,4+,5+,6+,7+,9+/m0/s1

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Potential Energy
Epot(MMFF94)=95.3269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.218 g/mol  logS: 1.07965  SlogP: -4.0156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191447  Sterimol/B1: 2.50125  Sterimol/B2: 4.57878  Sterimol/B3: 4.77254
  Sterimol/B4: 4.86859  Sterimol/L: 12.5846 
 
 Surface and Volume Properties
  Accessible surface: 437.925  Positive charged surface: 302.556  Negative charged surface: 135.369  Volume: 213.875
  Hydrophobic surface: 113.285  Hydrophilic surface: 324.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs03127869
PUBCHEM-ZINC04521632