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INDOFINE-ZINC04349277

 MMsINC code: MMs02091985
Type: Neutral
Formula: C21H20O8
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1cc2c(OC(=CC2=O)c2ccccc2)cc1
InChI:   InChI=1/C21H20O8/c22-10-17-18(24)19(25)20(26)21(29-17)27-12-6-7-15-13(8-12)14(23)9-16(28-15)11-4-2-1-3-5-11/h1-9,17-22,24-26H,10H2/t17-,18-,19+,20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.383 g/mol  logS: -3.96092  SlogP: 0.4815  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0277871  Sterimol/B1: 2.80033  Sterimol/B2: 3.95338  Sterimol/B3: 4.09063
  Sterimol/B4: 6.35407  Sterimol/L: 19.2223 
 
 Surface and Volume Properties
  Accessible surface: 641.796  Positive charged surface: 398.405  Negative charged surface: 243.392  Volume: 354.25
  Hydrophobic surface: 424.031  Hydrophilic surface: 217.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.