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AURORAFEINCHEMIE-ZINC06539621

 MMsINC code: MMs00477018
Type: Neutral
Formula: C24H26N2O5
SMILES:   O(CC)c1ccccc1C(=O)NC(C(C)C)C(OCC(=O)c1c2c([nH]c1)cccc2)=O
InChI:   InChI=1/C24H26N2O5/c1-4-30-21-12-8-6-10-17(21)23(28)26-22(15(2)3)24(29)31-14-20(27)18-13-25-19-11-7-5-9-16(18)19/h5-13,15,22,25H,4,14H2,1-3H3,(H,26,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.481 g/mol  logS: -5.43667  SlogP: 3.7471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346896  Sterimol/B1: 2.11354  Sterimol/B2: 2.33676  Sterimol/B3: 5.7268
  Sterimol/B4: 8.25978  Sterimol/L: 21.3971 
 
 Surface and Volume Properties
  Accessible surface: 728.023  Positive charged surface: 448.089  Negative charged surface: 275.01  Volume: 408.125
  Hydrophobic surface: 553.077  Hydrophilic surface: 174.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.