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NCID-ZINC04404443

 MMsINC code: MMs02385187
Type: Neutral
Formula: C20H18O8
SMILES:   O(CC(O)C(O)C(O)C=O)c1c2c(cc(c1)CO)C(=O)c1c(cccc1)C2=O
InChI:   InChI=1/C20H18O8/c21-7-10-5-13-17(19(26)12-4-2-1-3-11(12)18(13)25)16(6-10)28-9-15(24)20(27)14(23)8-22/h1-6,8,14-15,20-21,23-24,27H,7,9H2/t14-,15-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.356 g/mol  logS: -3.13133  SlogP: -0.1189  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0326255  Sterimol/B1: 3.22892  Sterimol/B2: 3.35169  Sterimol/B3: 3.47787
  Sterimol/B4: 9.61031  Sterimol/L: 17.8611 
 
 Surface and Volume Properties
  Accessible surface: 615.532  Positive charged surface: 374.566  Negative charged surface: 240.967  Volume: 337.875
  Hydrophobic surface: 325.607  Hydrophilic surface: 289.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.