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IBS-ZINC02124291

 MMsINC code: MMs01790980
Type: Neutral
Formula: C21H19NO6
SMILES:   O1c2c(ccc(OC(C(=O)NC(C(O)=O)c3ccccc3)C)c2)C(=CC1=O)C
InChI:   InChI=1/C21H19NO6/c1-12-10-18(23)28-17-11-15(8-9-16(12)17)27-13(2)20(24)22-19(21(25)26)14-6-4-3-5-7-14/h3-11,13,19H,1-2H3,(H,22,24)(H,25,26)/t13-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.41 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.384 g/mol  logS: -5.4153  SlogP: 2.8138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055151  Sterimol/B1: 3.13345  Sterimol/B2: 4.19357  Sterimol/B3: 4.81963
  Sterimol/B4: 5.7771  Sterimol/L: 18.3783 
 
 Surface and Volume Properties
  Accessible surface: 644.028  Positive charged surface: 347.936  Negative charged surface: 296.092  Volume: 348.875
  Hydrophobic surface: 442.593  Hydrophilic surface: 201.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules


MMs01790981
IBS-ZINC02124291