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PUBCHEM-ZINC06453715

 MMsINC code: MMs03742107
Type: Neutral
Formula: C19H28N2O6
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)NC(C(=O)NC1CCCCC1)CO
InChI:   InChI=1/C19H28N2O6/c1-25-15-9-12(10-16(26-2)17(15)27-3)18(23)21-14(11-22)19(24)20-13-7-5-4-6-8-13/h9-10,13-14,22H,4-8,11H2,1-3H3,(H,20,24)(H,21,23)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.441 g/mol  logS: -3.12332  SlogP: 1.252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697082  Sterimol/B1: 2.12983  Sterimol/B2: 2.91956  Sterimol/B3: 5.9858
  Sterimol/B4: 8.20946  Sterimol/L: 18.5664 
 
 Surface and Volume Properties
  Accessible surface: 685.419  Positive charged surface: 554.698  Negative charged surface: 130.722  Volume: 364
  Hydrophobic surface: 555.918  Hydrophilic surface: 129.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.