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AURORAFEINCHEMIE-ZINC02146664

 MMsINC code: MMs00451556
Type: Neutral
Formula: C22H21NO6
SMILES:   O1c2c(ccc(OCC(=O)NC(C(O)=O)c3ccccc3)c2C)C(C)=C(C)C1=O
InChI:   InChI=1/C22H21NO6/c1-12-13(2)22(27)29-20-14(3)17(10-9-16(12)20)28-11-18(24)23-19(21(25)26)15-7-5-4-6-8-15/h4-10,19H,11H2,1-3H3,(H,23,24)(H,25,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.411 g/mol  logS: -5.26551  SlogP: 3.12382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298511  Sterimol/B1: 2.38931  Sterimol/B2: 3.87737  Sterimol/B3: 3.91859
  Sterimol/B4: 7.36587  Sterimol/L: 19.9387 
 
 Surface and Volume Properties
  Accessible surface: 674.612  Positive charged surface: 390.515  Negative charged surface: 284.096  Volume: 363.125
  Hydrophobic surface: 498.967  Hydrophilic surface: 175.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00451557
AURORAFEINCHEMIE-ZINC02146664