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NCID-ZINC04429957

 MMsINC code: MMs02387901
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)=181.271 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: 0.218372  Sterimol/B1: 2.25698  Sterimol/B2: 3.66657  Sterimol/B3: 4.54573
  Sterimol/B4: 5.73134  Sterimol/L: 12.2561 
 
 Surface and Volume Properties
  Accessible surface: 429.547  Positive charged surface: 291.851  Negative charged surface: 137.696  Volume: 234.625
  Hydrophobic surface: 257.102  Hydrophilic surface: 172.445
 
 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


MMs02387902
NCID-ZINC04429957