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PUBCHEM-ZINC06416418

 MMsINC code: MMs03717503
Type: Neutral
Formula: C18H28N2O5
SMILES:   O1CC2N(CCC2)C(=O)C(C\C=C\CCC1=O)CC(=O)NC(CO)C
InChI:   InChI=1/C18H28N2O5/c1-13(11-21)19-16(22)10-14-6-3-2-4-8-17(23)25-12-15-7-5-9-20(15)18(14)24/h2-3,13-15,21H,4-12H2,1H3,(H,19,22)/b3-2+/t13-,14+,15+/m1/s1

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Potential Energy
Epot(MMFF94)=124.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.431 g/mol  logS: -0.85373  SlogP: 0.764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142176  Sterimol/B1: 3.58923  Sterimol/B2: 4.92009  Sterimol/B3: 5.03462
  Sterimol/B4: 6.7005  Sterimol/L: 13.9888 
 
 Surface and Volume Properties
  Accessible surface: 579.487  Positive charged surface: 443.927  Negative charged surface: 135.56  Volume: 339.625
  Hydrophobic surface: 427.429  Hydrophilic surface: 152.058
 
 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.