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PUBCHEM-ZINC06294711

 MMsINC code: MMs03663131
Type: Tautomer
Formula: C21H20N2O6
SMILES:   OC/1=C2C(Cc3c(C2=O)c(O)c2c(c3)cccc2O)C(N(C)C)C(=O)\C\1=C(/O)
\N
InChI:   InChI=1/C21H20N2O6/c1-23(2)16-10-7-9-6-8-4-3-5-11(24)12(8)17(25)13(9)18(26)14(10)19(27)15(20(16)28)21(22)29/h3-6,10,16,24-25,27,29H,7,22H2,1-2H3/b21-15+/t10-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.399 g/mol  logS: -3.2885  SlogP: 1.65927  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0423365  Sterimol/B1: 2.54759  Sterimol/B2: 2.65993  Sterimol/B3: 4.06726
  Sterimol/B4: 8.31098  Sterimol/L: 16.4624 
 
 Surface and Volume Properties
  Accessible surface: 599.807  Positive charged surface: 433.443  Negative charged surface: 154.392  Volume: 348.5
  Hydrophobic surface: 376.156  Hydrophilic surface: 223.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03663129
PUBCHEM-ZINC06294711