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SPECS-ZINC05037523

 MMsINC code: MMs03943756
Type: Neutral
Formula: C16H20O9
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC1OC=C2C(=CCOC2=O)C1C=C
InChI:   InChI=1/C16H20O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2-3,6-7,10-13,15-20H,1,4-5H2/t7-,10-,11+,12+,13-,15+,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.327 g/mol  logS: -1.0664  SlogP: -1.6715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119878  Sterimol/B1: 2.35288  Sterimol/B2: 2.92526  Sterimol/B3: 5.00435
  Sterimol/B4: 8.5547  Sterimol/L: 13.8731 
 
 Surface and Volume Properties
  Accessible surface: 569.839  Positive charged surface: 386.948  Negative charged surface: 182.89  Volume: 305.5
  Hydrophobic surface: 267.964  Hydrophilic surface: 301.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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: no related molecules available.