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AURORAFEINCHEMIE-ZINC06779588

 MMsINC code: MMs00481333
Type: Neutral
Formula: C21H23N3O6
SMILES:   O(C(=O)C(NC(OCc1ccccc1)=O)Cc1ccccc1)CC(=O)NC(=O)NC
InChI:   InChI=1/C21H23N3O6/c1-22-20(27)24-18(25)14-29-19(26)17(12-15-8-4-2-5-9-15)23-21(28)30-13-16-10-6-3-7-11-16/h2-11,17H,12-14H2,1H3,(H,23,28)(H2,22,24,25,27)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.43 g/mol  logS: -4.24647  SlogP: 1.78927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289857  Sterimol/B1: 3.30401  Sterimol/B2: 3.55742  Sterimol/B3: 4.82254
  Sterimol/B4: 7.15659  Sterimol/L: 22.2809 
 
 Surface and Volume Properties
  Accessible surface: 712.742  Positive charged surface: 461.74  Negative charged surface: 251.001  Volume: 383
  Hydrophobic surface: 525.836  Hydrophilic surface: 186.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.