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NCID-ZINC05063629

 MMsINC code: MMs02435256
Type: Ionized
Formula: C9H15O8-
SMILES:   O1C(C(O)C(O)C(O)C(=O)[O-])C(OC1(C)C)O
InChI:   InChI=1/C9H16O8/c1-9(2)16-6(8(15)17-9)4(11)3(10)5(12)7(13)14/h3-6,8,10-12,15H,1-2H3,(H,13,14)/p-1/t3-,4+,5-,6+,8-/m0/s1

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Potential Energy
Epot(MMFF94)=51.1661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.211 g/mol  logS: -0.0619  SlogP: -3.7111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125214  Sterimol/B1: 2.4057  Sterimol/B2: 3.15098  Sterimol/B3: 4.86109
  Sterimol/B4: 5.82385  Sterimol/L: 12.8 
 
 Surface and Volume Properties
  Accessible surface: 428.591  Positive charged surface: 255.439  Negative charged surface: 173.152  Volume: 206.625
  Hydrophobic surface: 169.504  Hydrophilic surface: 259.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 2  Basic groups: 0
  Chiral centers: 5
 
 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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MMs02435255
NCID-ZINC05063629