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AURORAFEINCHEMIE-ZINC02148947

 MMsINC code: MMs00451622
Type: Neutral
Formula: C22H21NO6
SMILES:   O1c2c(ccc(OCC(=O)NC(Cc3ccccc3)C(O)=O)c2)C(=CC1=O)CC
InChI:   InChI=1/C22H21NO6/c1-2-15-11-21(25)29-19-12-16(8-9-17(15)19)28-13-20(24)23-18(22(26)27)10-14-6-4-3-5-7-14/h3-9,11-12,18H,2,10,13H2,1H3,(H,23,24)(H,26,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.411 g/mol  logS: -5.66478  SlogP: 2.58987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817258  Sterimol/B1: 2.33672  Sterimol/B2: 5.41957  Sterimol/B3: 6.12183
  Sterimol/B4: 6.99181  Sterimol/L: 17.2925 
 
 Surface and Volume Properties
  Accessible surface: 667.701  Positive charged surface: 380.101  Negative charged surface: 287.6  Volume: 365.625
  Hydrophobic surface: 451.813  Hydrophilic surface: 215.888
 
 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


MMs00451623
AURORAFEINCHEMIE-ZINC02148947