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NCID-ZINC05373206

 MMsINC code: MMs02456674
Type: Neutral
Formula: C22H23NO8
SMILES:   O1C(C)C(O)C(N)CC1OCc1cc(O)c2c(c1O)C(=O)c1c(cccc1OC)C2=O
InChI:   InChI=1/C22H23NO8/c1-9-19(25)12(23)7-15(31-9)30-8-10-6-13(24)17-18(20(10)26)22(28)16-11(21(17)27)4-3-5-14(16)29-2/h3-6,9,12,15,19,24-26H,7-8,23H2,1-2H3/t9-,12+,15+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.425 g/mol  logS: -3.51769  SlogP: 1.4879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021522  Sterimol/B1: 2.83069  Sterimol/B2: 2.98122  Sterimol/B3: 4.13391
  Sterimol/B4: 7.76397  Sterimol/L: 19.1545 
 
 Surface and Volume Properties
  Accessible surface: 680.865  Positive charged surface: 485.289  Negative charged surface: 195.576  Volume: 378.25
  Hydrophobic surface: 408.382  Hydrophilic surface: 272.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 9  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


MMs02456675
NCID-ZINC05373206