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PUBCHEM-ZINC04762212

 MMsINC code: MMs03167635
Type: Neutral
Formula: C23H28N2O5
SMILES:   O(Cc1ccccc1)C(=O)C(NC(=O)C(NC(OCc1ccccc1)=O)C)C(C)C
InChI:   InChI=1/C23H28N2O5/c1-16(2)20(22(27)29-14-18-10-6-4-7-11-18)25-21(26)17(3)24-23(28)30-15-19-12-8-5-9-13-19/h4-13,16-17,20H,14-15H2,1-3H3,(H,24,28)(H,25,26)/t17-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.486 g/mol  logS: -5.01443  SlogP: 3.7183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042822  Sterimol/B1: 2.11779  Sterimol/B2: 3.6305  Sterimol/B3: 4.6555
  Sterimol/B4: 7.71978  Sterimol/L: 23.2118 
 
 Surface and Volume Properties
  Accessible surface: 750.376  Positive charged surface: 454.865  Negative charged surface: 295.511  Volume: 409.375
  Hydrophobic surface: 569.683  Hydrophilic surface: 180.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.