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NCID-ZINC05063628

 MMsINC code: MMs02435254
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)=40.325 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: 0.179675  Sterimol/B1: 2.0956  Sterimol/B2: 3.51517  Sterimol/B3: 4.99484
  Sterimol/B4: 5.06159  Sterimol/L: 12.4289 
 
 Surface and Volume Properties
  Accessible surface: 427.541  Positive charged surface: 259.16  Negative charged surface: 168.381  Volume: 206.25
  Hydrophobic surface: 167.513  Hydrophilic surface: 260.028
 
 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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MMs02435253
NCID-ZINC05063628