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INDOFINE-ZINC04349379

 MMsINC code: MMs02091997
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.728 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: 0.151035  Sterimol/B1: 2.13806  Sterimol/B2: 2.35618  Sterimol/B3: 6.0734
  Sterimol/B4: 11.6569  Sterimol/L: 15.2886 
 
 Surface and Volume Properties
  Accessible surface: 682.212  Positive charged surface: 507.244  Negative charged surface: 174.968  Volume: 397.125
  Hydrophobic surface: 363.663  Hydrophilic surface: 318.549
 
 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.