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AURORAFEINCHEMIE-ZINC02118776

 MMsINC code: MMs00450719
Type: Neutral
Formula: C22H21NO6
SMILES:   O1c2c(C(C)=C(CC(=O)NC(Cc3ccccc3)C(O)=O)C1=O)c(O)cc(c2)C
InChI:   InChI=1/C22H21NO6/c1-12-8-17(24)20-13(2)15(22(28)29-18(20)9-12)11-19(25)23-16(21(26)27)10-14-6-4-3-5-7-14/h3-9,16,24H,10-11H2,1-2H3,(H,23,25)(H,26,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.04 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.411 g/mol  logS: -5.10266  SlogP: 2.59529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745955  Sterimol/B1: 2.68458  Sterimol/B2: 4.03627  Sterimol/B3: 4.80319
  Sterimol/B4: 7.09752  Sterimol/L: 17.0483 
 
 Surface and Volume Properties
  Accessible surface: 648.425  Positive charged surface: 383.27  Negative charged surface: 265.155  Volume: 364.875
  Hydrophobic surface: 453.287  Hydrophilic surface: 195.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00450720
AURORAFEINCHEMIE-ZINC02118776