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AURORAFEINCHEMIE-ZINC02154404

 MMsINC code: MMs00451784
Type: Neutral
Formula: C22H21NO6
SMILES:   O1c2c(ccc(OC)c2C)C(=CC1=O)CC(=O)NC(Cc1ccccc1)C(O)=O
InChI:   InChI=1/C22H21NO6/c1-13-18(28-2)9-8-16-15(12-20(25)29-21(13)16)11-19(24)23-17(22(26)27)10-14-6-4-3-5-7-14/h3-9,12,17H,10-11H2,1-2H3,(H,23,24)(H,26,27)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.411 g/mol  logS: -4.87114  SlogP: 2.50819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10014  Sterimol/B1: 3.10871  Sterimol/B2: 4.87359  Sterimol/B3: 5.91299
  Sterimol/B4: 6.57196  Sterimol/L: 14.5261 
 
 Surface and Volume Properties
  Accessible surface: 656.493  Positive charged surface: 410.048  Negative charged surface: 246.446  Volume: 368.125
  Hydrophobic surface: 481.486  Hydrophilic surface: 175.007
 
 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


MMs00451785
AURORAFEINCHEMIE-ZINC02154404