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INDOFINE-ZINC04349237

 MMsINC code: MMs02091976
Type: Neutral
Formula: C21H20O12
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1c(O)c2c(OC(=CC2=O)c2cc(O)c(O)cc2)cc1
O
InChI:   InChI=1/C21H20O12/c22-6-14-16(27)18(29)19(30)21(32-14)33-20-11(26)5-13-15(17(20)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,16,18-19,21-24,26-30H,6H2/t14-,16+,18-,19+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.379 g/mol  logS: -2.51312  SlogP: -0.6961  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0312229  Sterimol/B1: 3.16461  Sterimol/B2: 4.02932  Sterimol/B3: 4.09212
  Sterimol/B4: 6.6348  Sterimol/L: 19.4917 
 
 Surface and Volume Properties
  Accessible surface: 661.358  Positive charged surface: 448.502  Negative charged surface: 212.856  Volume: 375.25
  Hydrophobic surface: 312.732  Hydrophilic surface: 348.626
 
 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.