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NCID-ZINC05742779

 MMsINC code: MMs02493677
Type: Neutral
Formula: C21H20O10
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1cc(O)c2c(OC(=CC2=O)c2ccc(O)cc2)c1
InChI:   InChI=1/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18+,19+,20+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.381 g/mol  logS: -3.23702  SlogP: -0.1073  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0390058  Sterimol/B1: 3.18395  Sterimol/B2: 4.05074  Sterimol/B3: 4.52543
  Sterimol/B4: 5.22187  Sterimol/L: 19.1055 
 
 Surface and Volume Properties
  Accessible surface: 661.488  Positive charged surface: 435.376  Negative charged surface: 226.112  Volume: 363.875
  Hydrophobic surface: 372.183  Hydrophilic surface: 289.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.