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PUBCHEM-ZINC05531801

 MMsINC code: MMs03300096
Type: Neutral
Formula: C22H26N2O5
SMILES:   O(Cc1ccccc1)C(=O)NC(C(=O)NCC(CC(OC)=O)c1ccccc1)C
InChI:   InChI=1/C22H26N2O5/c1-16(24-22(27)29-15-17-9-5-3-6-10-17)21(26)23-14-19(13-20(25)28-2)18-11-7-4-8-12-18/h3-12,16,19H,13-15H2,1-2H3,(H,23,26)(H,24,27)/t16-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.459 g/mol  logS: -4.10163  SlogP: 3.0308  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0379401  Sterimol/B1: 3.19653  Sterimol/B2: 3.93997  Sterimol/B3: 4.61043
  Sterimol/B4: 6.10329  Sterimol/L: 22.4563 
 
 Surface and Volume Properties
  Accessible surface: 724.146  Positive charged surface: 479.323  Negative charged surface: 244.823  Volume: 390.75
  Hydrophobic surface: 579.982  Hydrophilic surface: 144.164
 
 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.