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PUBCHEM-ZINC06266196

 MMsINC code: MMs03647543
Type: Neutral
Formula: C19H30N2O5
SMILES:   O1C(CNC(=O)C(C\C=C\CCC1=O)CC(=O)NC1(CCCC1)CO)C
InChI:   InChI=1/C19H30N2O5/c1-14-12-20-18(25)15(7-3-2-4-8-17(24)26-14)11-16(23)21-19(13-22)9-5-6-10-19/h2-3,14-15,22H,4-13H2,1H3,(H,20,25)(H,21,23)/b3-2+/t14-,15+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.458 g/mol  logS: -1.36326  SlogP: 1.202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127567  Sterimol/B1: 2.39981  Sterimol/B2: 2.9605  Sterimol/B3: 5.79865
  Sterimol/B4: 7.16846  Sterimol/L: 15.3638 
 
 Surface and Volume Properties
  Accessible surface: 590.101  Positive charged surface: 442.397  Negative charged surface: 147.704  Volume: 358.375
  Hydrophobic surface: 427.761  Hydrophilic surface: 162.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.