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PUBCHEM-ZINC05133391

 MMsINC code: MMs03208308
Type: Neutral
Formula: C11H19NO8
SMILES:   O=C1N(CC(O)C(O)C(O)C(O)CO)C(CC1)C(O)=O
InChI:   InChI=1/C11H19NO8/c13-4-7(15)10(18)9(17)6(14)3-12-5(11(19)20)1-2-8(12)16/h5-7,9-10,13-15,17-18H,1-4H2,(H,19,20)/t5-,6+,7+,9+,10+/m0/s1

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Potential Energy
Epot(MMFF94)=86.6782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.272 g/mol  logS: 1.12721  SlogP: -3.5021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692236  Sterimol/B1: 2.52345  Sterimol/B2: 4.00582  Sterimol/B3: 4.05391
  Sterimol/B4: 5.30324  Sterimol/L: 15.0953 
 
 Surface and Volume Properties
  Accessible surface: 496.351  Positive charged surface: 329.873  Negative charged surface: 166.478  Volume: 249.5
  Hydrophobic surface: 197.363  Hydrophilic surface: 298.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03208309
PUBCHEM-ZINC05133391