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INDOFINE-ZINC04096845

 MMsINC code: MMs02091752
Type: Neutral
Formula: C21H20O12
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC1=C(Oc2c(C1=O)c(O)cc(O)c2)c1cc(O)c(O)
cc1
InChI:   InChI=1/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.379 g/mol  logS: -2.54915  SlogP: -0.7306  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.142833  Sterimol/B1: 2.44459  Sterimol/B2: 4.29819  Sterimol/B3: 5.53822
  Sterimol/B4: 8.7815  Sterimol/L: 15.5883 
 
 Surface and Volume Properties
  Accessible surface: 665.058  Positive charged surface: 453.636  Negative charged surface: 211.423  Volume: 379
  Hydrophobic surface: 303.958  Hydrophilic surface: 361.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.