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INDOFINE-ZINC04098515

 MMsINC code: MMs02091760
Type: Neutral
Formula: C21H20O13
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1c2OC(=C(O)C(=O)c2c(O)cc1O)c1cc(O)c(O
)cc1
InChI:   InChI=1/C21H20O13/c22-5-11-13(27)15(29)17(31)21(32-11)34-19-10(26)4-9(25)12-14(28)16(30)18(33-20(12)19)6-1-2-7(23)8(24)3-6/h1-4,11,13,15,17,21-27,29-31H,5H2/t11-,13-,15+,17-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.378 g/mol  logS: -2.1872  SlogP: -0.8104  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.203944  Sterimol/B1: 2.68825  Sterimol/B2: 5.31849  Sterimol/B3: 6.62401
  Sterimol/B4: 8.11723  Sterimol/L: 13.618 
 
 Surface and Volume Properties
  Accessible surface: 662.655  Positive charged surface: 451.873  Negative charged surface: 210.781  Volume: 384.25
  Hydrophobic surface: 249.87  Hydrophilic surface: 412.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 9  Hydrogen bond acceptors: 12  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.