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AURORAFEINCHEMIE-ZINC02152291

 MMsINC code: MMs00451716
Type: Neutral
Formula: C22H21NO6
SMILES:   O1c2c(ccc(OC)c2)C(C)=C(CC(=O)NC(Cc2ccccc2)C(O)=O)C1=O
InChI:   InChI=1/C22H21NO6/c1-13-16-9-8-15(28-2)11-19(16)29-22(27)17(13)12-20(24)23-18(21(25)26)10-14-6-4-3-5-7-14/h3-9,11,18H,10,12H2,1-2H3,(H,23,24)(H,25,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.411 g/mol  logS: -5.04107  SlogP: 2.58987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676558  Sterimol/B1: 2.52306  Sterimol/B2: 4.01584  Sterimol/B3: 5.21439
  Sterimol/B4: 7.17416  Sterimol/L: 18.3527 
 
 Surface and Volume Properties
  Accessible surface: 650.614  Positive charged surface: 395.391  Negative charged surface: 255.223  Volume: 366.75
  Hydrophobic surface: 480.247  Hydrophilic surface: 170.367
 
 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


MMs00451717
AURORAFEINCHEMIE-ZINC02152291