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PUBCHEM-ZINC06824195

 MMsINC code: MMs03868659
Type: Neutral
Formula: C20H32N2O5
SMILES:   O(CC1N(CCC1)C(=O)C(CC=C)CC(=O)NC(CO)C)C(=O)CCC=C
InChI:   InChI=1/C20H32N2O5/c1-4-6-10-19(25)27-14-17-9-7-11-22(17)20(26)16(8-5-2)12-18(24)21-15(3)13-23/h4-5,15-17,23H,1-2,6-14H2,3H3,(H,21,24)/t15-,16-,17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.485 g/mol  logS: -2.44533  SlogP: 1.5662  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109444  Sterimol/B1: 3.29427  Sterimol/B2: 4.4324  Sterimol/B3: 5.42493
  Sterimol/B4: 9.09719  Sterimol/L: 16.7767 
 
 Surface and Volume Properties
  Accessible surface: 718.893  Positive charged surface: 510.288  Negative charged surface: 208.605  Volume: 387
  Hydrophobic surface: 484.008  Hydrophilic surface: 234.885
 
 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.