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PUBCHEM-ZINC06050245

 MMsINC code: MMs03514862
Type: Neutral
Formula: C20H32N2O5
SMILES:   O1CC(NC(=O)C(C\C=C\CCC1=O)CC(=O)NC1(CCCC1)CO)(C)C
InChI:   InChI=1/C20H32N2O5/c1-19(2)14-27-17(25)9-5-3-4-8-15(18(26)22-19)12-16(24)21-20(13-23)10-6-7-11-20/h3-4,15,23H,5-14H2,1-2H3,(H,21,24)(H,22,26)/b4-3+/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.485 g/mol  logS: -1.69047  SlogP: 1.5921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114566  Sterimol/B1: 3.24456  Sterimol/B2: 3.64984  Sterimol/B3: 4.80535
  Sterimol/B4: 7.94777  Sterimol/L: 15.4994 
 
 Surface and Volume Properties
  Accessible surface: 626.032  Positive charged surface: 475.151  Negative charged surface: 150.881  Volume: 373
  Hydrophobic surface: 472.179  Hydrophilic surface: 153.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.