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AURORAFEINCHEMIE-ZINC04566438

 MMsINC code: MMs00469906
Type: Neutral
Formula: C23H28N2O5
SMILES:   O(Cc1ccccc1)C(=O)CNC(=O)C(NC(OCc1ccccc1)=O)CC(C)C
InChI:   InChI=1/C23H28N2O5/c1-17(2)13-20(25-23(28)30-16-19-11-7-4-8-12-19)22(27)24-14-21(26)29-15-18-9-5-3-6-10-18/h3-12,17,20H,13-16H2,1-2H3,(H,24,27)(H,25,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.486 g/mol  logS: -5.51589  SlogP: 3.7199  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0375246  Sterimol/B1: 1.969  Sterimol/B2: 3.33591  Sterimol/B3: 4.087
  Sterimol/B4: 9.45059  Sterimol/L: 23.3225 
 
 Surface and Volume Properties
  Accessible surface: 760.033  Positive charged surface: 468.405  Negative charged surface: 291.628  Volume: 409.125
  Hydrophobic surface: 590.805  Hydrophilic surface: 169.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.