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PUBCHEM-ZINC04096142

 MMsINC code: MMs03089750
Type: Neutral
Formula: C17H20O10
SMILES:   O1C(COC(=O)\C=C\c2cc(OC)c(O)c(OC)c2)C(O)C(O)C(O)C1=O
InChI:   InChI=1/C17H20O10/c1-24-9-5-8(6-10(25-2)13(9)19)3-4-12(18)26-7-11-14(20)15(21)16(22)17(23)27-11/h3-6,11,14-16,19-22H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.337 g/mol  logS: -1.96063  SlogP: -1.0261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210271  Sterimol/B1: 1.969  Sterimol/B2: 2.81971  Sterimol/B3: 3.59331
  Sterimol/B4: 8.74304  Sterimol/L: 19.0234 
 
 Surface and Volume Properties
  Accessible surface: 656.94  Positive charged surface: 458.332  Negative charged surface: 198.608  Volume: 328.5
  Hydrophobic surface: 367.41  Hydrophilic surface: 289.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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: no related molecules available.