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AURORAFEINCHEMIE-ZINC02145975

 MMsINC code: MMs00451506
Type: Neutral
Formula: C22H21NO6
SMILES:   O1c2c(ccc(OCC(=O)NC(C(O)=O)C)c2)C(C)=C(Cc2ccccc2)C1=O
InChI:   InChI=1/C22H21NO6/c1-13-17-9-8-16(28-12-20(24)23-14(2)21(25)26)11-19(17)29-22(27)18(13)10-15-6-4-3-5-7-15/h3-9,11,14H,10,12H2,1-2H3,(H,23,24)(H,25,26)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.411 g/mol  logS: -5.48636  SlogP: 2.58987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511184  Sterimol/B1: 2.03454  Sterimol/B2: 3.56963  Sterimol/B3: 4.871
  Sterimol/B4: 6.48563  Sterimol/L: 20.8283 
 
 Surface and Volume Properties
  Accessible surface: 666.06  Positive charged surface: 382.829  Negative charged surface: 283.231  Volume: 364
  Hydrophobic surface: 453.501  Hydrophilic surface: 212.559
 
 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


MMs00451507
AURORAFEINCHEMIE-ZINC02145975