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PUBCHEM-ZINC05423856

 MMsINC code: MMs03265475
Type: Tautomer
Formula: C21H21NO7
SMILES:   OC/1=C2C(CC(=O)\C\1=C(/O)\N)C(O)C1C(C(=O)c3c(cccc3O)C1(C)C)=
C2O
InChI:   InChI=1/C21H21NO7/c1-21(2)8-4-3-5-9(23)12(8)19(28)14-15(21)16(25)7-6-10(24)13(20(22)29)17(26)11(7)18(14)27/h3-5,7,15-16,23,25-27,29H,6,22H2,1-2H3/b20-13-/t7-,15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.399 g/mol  logS: -2.67931  SlogP: 1.7983  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0729894  Sterimol/B1: 2.08788  Sterimol/B2: 4.00605  Sterimol/B3: 4.09051
  Sterimol/B4: 7.59368  Sterimol/L: 16.6212 
 
 Surface and Volume Properties
  Accessible surface: 571.995  Positive charged surface: 380.378  Negative charged surface: 191.617  Volume: 343
  Hydrophobic surface: 258.456  Hydrophilic surface: 313.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03265474
PUBCHEM-ZINC05423856