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AURORAFEINCHEMIE-ZINC05467880

 MMsINC code: MMs00475612
Type: Neutral
Formula: C22H23NO6
SMILES:   O1C=C(Oc2ccccc2)C(=O)c2c1c(CNC(C(CC)C)C(O)=O)c(O)cc2
InChI:   InChI=1/C22H23NO6/c1-3-13(2)19(22(26)27)23-11-16-17(24)10-9-15-20(25)18(12-28-21(15)16)29-14-7-5-4-6-8-14/h4-10,12-13,19,23-24H,3,11H2,1-2H3,(H,26,27)/t13-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.427 g/mol  logS: -4.92089  SlogP: 3.743  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109757  Sterimol/B1: 2.22427  Sterimol/B2: 2.52082  Sterimol/B3: 5.22791
  Sterimol/B4: 10.6523  Sterimol/L: 15.4127 
 
 Surface and Volume Properties
  Accessible surface: 662.133  Positive charged surface: 400.054  Negative charged surface: 262.078  Volume: 374.5
  Hydrophobic surface: 465.391  Hydrophilic surface: 196.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.