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NCID-ZINC05063630

 MMsINC code: MMs02435257
Type: Neutral
Formula: C9H16O8
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)/t3-,4+,5-,6-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=75.1708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.219 g/mol  logS: 0.19855  SlogP: -2.3764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183254  Sterimol/B1: 2.30421  Sterimol/B2: 3.20449  Sterimol/B3: 4.12571
  Sterimol/B4: 6.24123  Sterimol/L: 12.1089 
 
 Surface and Volume Properties
  Accessible surface: 437.685  Positive charged surface: 298.143  Negative charged surface: 139.542  Volume: 211.75
  Hydrophobic surface: 162.505  Hydrophilic surface: 275.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02435258
NCID-ZINC05063630