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PUBCHEM-ZINC05423856

 MMsINC code: MMs03265474
Type: Neutral
Formula: C21H21NO7
SMILES:   OC/1=C2C(CC(=O)\C\1=C(/O)\N)C(O)C1C(C2=O)C(=O)c2c(cccc2O)C1(
C)C
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/h3-5,7,14-16,23,25-26,29H,6,22H2,1-2H3/b20-13-/t7-,14+,15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.399 g/mol  logS: -2.8975  SlogP: 1.1715  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.166327  Sterimol/B1: 2.20698  Sterimol/B2: 3.34162  Sterimol/B3: 4.92992
  Sterimol/B4: 6.92853  Sterimol/L: 15.3497 
 
 Surface and Volume Properties
  Accessible surface: 560.175  Positive charged surface: 356.681  Negative charged surface: 203.495  Volume: 342.875
  Hydrophobic surface: 254.565  Hydrophilic surface: 305.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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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Ions/Tautomers related molecules


MMs03265475
PUBCHEM-ZINC05423856