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PUBCHEM-ZINC06117140

 MMsINC code: MMs03546121
Type: Neutral
Formula: C21H21NO7
SMILES:   O1C(CO)C(O)C(O)C(N)C1OCc1cc2c(cc1)C(=O)c1c(cccc1)C2=O
InChI:   InChI=1/C21H21NO7/c22-16-20(27)19(26)15(8-23)29-21(16)28-9-10-5-6-13-14(7-10)18(25)12-4-2-1-3-11(12)17(13)24/h1-7,15-16,19-21,23,26-27H,8-9,22H2/t15-,16-,19-,20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.399 g/mol  logS: -3.25715  SlogP: 0.0113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566452  Sterimol/B1: 3.16788  Sterimol/B2: 4.49543  Sterimol/B3: 4.61992
  Sterimol/B4: 5.20769  Sterimol/L: 18.9087 
 
 Surface and Volume Properties
  Accessible surface: 649.767  Positive charged surface: 411.262  Negative charged surface: 238.504  Volume: 354.375
  Hydrophobic surface: 384.794  Hydrophilic surface: 264.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03546122
PUBCHEM-ZINC06117140