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PUBCHEM-ZINC04166906

 MMsINC code: MMs03095479
Type: Neutral
Formula: C22H32N2O5
SMILES:   O(C(=O)C(NC(OCc1ccccc1)=O)C(C)C)CC(=O)N1C(CCCC1C)C
InChI:   InChI=1/C22H32N2O5/c1-15(2)20(23-22(27)29-13-18-11-6-5-7-12-18)21(26)28-14-19(25)24-16(3)9-8-10-17(24)4/h5-7,11-12,15-17,20H,8-10,13-14H2,1-4H3,(H,23,27)/t16-,17-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.507 g/mol  logS: -4.2219  SlogP: 3.5365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523844  Sterimol/B1: 2.06092  Sterimol/B2: 3.69627  Sterimol/B3: 5.80586
  Sterimol/B4: 6.66715  Sterimol/L: 20.8701 
 
 Surface and Volume Properties
  Accessible surface: 724.366  Positive charged surface: 483.933  Negative charged surface: 240.432  Volume: 400.375
  Hydrophobic surface: 556.665  Hydrophilic surface: 167.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.