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NCID-ZINC04429959

 MMsINC code: MMs02387905
Type: Neutral
Formula: C12H18O7
SMILES:   O1C(OC2C3OC(OC3COC12C(O)=O)(C)C)(C)C
InChI:   InChI=1/C12H18O7/c1-10(2)16-6-5-15-12(9(13)14)8(7(6)17-10)18-11(3,4)19-12/h6-8H,5H2,1-4H3,(H,13,14)/t6-,7-,8-,12+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.269 g/mol  logS: -2.22282  SlogP: 0.4691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20794  Sterimol/B1: 2.67386  Sterimol/B2: 3.88325  Sterimol/B3: 4.57946
  Sterimol/B4: 5.07088  Sterimol/L: 12.0075 
 
 Surface and Volume Properties
  Accessible surface: 434.925  Positive charged surface: 291.877  Negative charged surface: 143.049  Volume: 238.375
  Hydrophobic surface: 244.893  Hydrophilic surface: 190.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02387906
NCID-ZINC04429959