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PUBCHEM-ZINC06692275

 MMsINC code: MMs03839913
Type: Neutral
Formula: C22H30N2O6
SMILES:   O(Cc1ccccc1)C(=O)C(NC(=O)C(CC=C)CC(=O)N1CCCC1CO)CO
InChI:   InChI=1/C22H30N2O6/c1-2-7-17(12-20(27)24-11-6-10-18(24)13-25)21(28)23-19(14-26)22(29)30-15-16-8-4-3-5-9-16/h2-5,8-9,17-19,25-26H,1,6-7,10-15H2,(H,23,28)/t17-,18+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.49 g/mol  logS: -2.79651  SlogP: 1.039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696053  Sterimol/B1: 2.097  Sterimol/B2: 2.83007  Sterimol/B3: 5.59766
  Sterimol/B4: 10.0245  Sterimol/L: 19.7203 
 
 Surface and Volume Properties
  Accessible surface: 758.588  Positive charged surface: 526.212  Negative charged surface: 232.377  Volume: 403.375
  Hydrophobic surface: 548.482  Hydrophilic surface: 210.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.