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PUBCHEM-ZINC06344606

 MMsINC code: MMs03678165
Type: Neutral
Formula: C22H30N2O6
SMILES:   O1CC(NC(=O)C(C\C=C/CCC1=O)CC(=O)NCCOCCO)c1ccccc1
InChI:   InChI=1/C22H30N2O6/c25-12-14-29-13-11-23-20(26)15-18-9-5-2-6-10-21(27)30-16-19(24-22(18)28)17-7-3-1-4-8-17/h1-5,7-8,18-19,25H,6,9-16H2,(H,23,26)(H,24,28)/b5-2-/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.49 g/mol  logS: -1.99067  SlogP: 1.3541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123983  Sterimol/B1: 2.45491  Sterimol/B2: 3.00238  Sterimol/B3: 5.92963
  Sterimol/B4: 10.4402  Sterimol/L: 16.6532 
 
 Surface and Volume Properties
  Accessible surface: 712.266  Positive charged surface: 507.358  Negative charged surface: 204.908  Volume: 404.875
  Hydrophobic surface: 544.65  Hydrophilic surface: 167.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.