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INDOFINE-ZINC04349394

 MMsINC code: MMs02092000
Type: Neutral
Formula: C22H22O12
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC1=C(Oc2c(C1=O)c(O)cc(O)c2)c1cc(OC)c(O
)cc1
InChI:   InChI=1/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.406 g/mol  logS: -2.96148  SlogP: -0.4276  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.308174  Sterimol/B1: 2.19549  Sterimol/B2: 3.6709  Sterimol/B3: 7.93771
  Sterimol/B4: 8.70581  Sterimol/L: 15.1094 
 
 Surface and Volume Properties
  Accessible surface: 671.504  Positive charged surface: 473.28  Negative charged surface: 198.224  Volume: 395.75
  Hydrophobic surface: 338.006  Hydrophilic surface: 333.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  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.