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PUBCHEM-ZINC06260332

 MMsINC code: MMs03644846
Type: Neutral
Formula: C22H36N2O5
SMILES:   O(C(CNC(=O)C(CC=C)CC(=O)N1CCCC1CO)C)C(=O)CCCCC=C
InChI:   InChI=1/C22H36N2O5/c1-4-6-7-8-12-21(27)29-17(3)15-23-22(28)18(10-5-2)14-20(26)24-13-9-11-19(24)16-25/h4-5,17-19,25H,1-2,6-16H2,3H3,(H,23,28)/t17-,18-,19+/m0/s1

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Potential Energy
Epot(MMFF94)=53.3265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.539 g/mol  logS: -3.47577  SlogP: 2.3464  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.116131  Sterimol/B1: 2.41328  Sterimol/B2: 2.99536  Sterimol/B3: 8.10058
  Sterimol/B4: 9.63405  Sterimol/L: 21.6183 
 
 Surface and Volume Properties
  Accessible surface: 796.428  Positive charged surface: 573.959  Negative charged surface: 222.469  Volume: 421.625
  Hydrophobic surface: 566.787  Hydrophilic surface: 229.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.