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BACHEM-ZINC01576049

 MMsINC code: MMs00482258
Type: Neutral
Formula: C11H21N3O4
SMILES:   OC(=O)CNC(=O)C(NC(=O)C(N)C)CC(C)C
InChI:   InChI=1/C11H21N3O4/c1-6(2)4-8(14-10(17)7(3)12)11(18)13-5-9(15)16/h6-8H,4-5,12H2,1-3H3,(H,13,18)(H,14,17)(H,15,16)/t7-,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.306 g/mol  logS: -1.50951  SlogP: -0.9347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120917  Sterimol/B1: 2.14266  Sterimol/B2: 3.15265  Sterimol/B3: 4.83804
  Sterimol/B4: 6.63338  Sterimol/L: 14.7941 
 
 Surface and Volume Properties
  Accessible surface: 504.872  Positive charged surface: 346.662  Negative charged surface: 158.209  Volume: 251.75
  Hydrophobic surface: 221.061  Hydrophilic surface: 283.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.