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PUBCHEM-ZINC06562369

 MMsINC code: MMs03796332
Type: Neutral
Formula: C23H36N2O5
SMILES:   O1CC2N(CCC2)C(=O)C(C\C=C\CCCCC1=O)CC(=O)NC1(CCCC1)CO
InChI:   InChI=1/C23H36N2O5/c26-17-23(12-6-7-13-23)24-20(27)15-18-9-4-2-1-3-5-11-21(28)30-16-19-10-8-14-25(19)22(18)29/h2,4,18-19,26H,1,3,5-17H2,(H,24,27)/b4-2+/t18-,19+/m0/s1

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Potential Energy
Epot(MMFF94)=122.835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.55 g/mol  logS: -2.51288  SlogP: 2.4685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174929  Sterimol/B1: 3.10866  Sterimol/B2: 3.72306  Sterimol/B3: 5.34802
  Sterimol/B4: 8.10275  Sterimol/L: 15.9403 
 
 Surface and Volume Properties
  Accessible surface: 654.164  Positive charged surface: 500.936  Negative charged surface: 153.228  Volume: 414.75
  Hydrophobic surface: 538.284  Hydrophilic surface: 115.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.