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PUBCHEM-ZINC06394200

 MMsINC code: MMs03704803
Type: Neutral
Formula: C18H28N2O5
SMILES:   O1C(CC(=O)C=C1C(=O)NC(C(=O)NCC1CCCCC1)CO)(C)C
InChI:   InChI=1/C18H28N2O5/c1-18(2)9-13(22)8-15(25-18)17(24)20-14(11-21)16(23)19-10-12-6-4-3-5-7-12/h8,12,14,21H,3-7,9-11H2,1-2H3,(H,19,23)(H,20,24)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=59.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.431 g/mol  logS: -3.51627  SlogP: 0.8119  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0484886  Sterimol/B1: 2.5539  Sterimol/B2: 2.59137  Sterimol/B3: 5.91435
  Sterimol/B4: 5.92118  Sterimol/L: 19.5372 
 
 Surface and Volume Properties
  Accessible surface: 642.258  Positive charged surface: 448.216  Negative charged surface: 194.041  Volume: 341.625
  Hydrophobic surface: 441.171  Hydrophilic surface: 201.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.