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PUBCHEM-ZINC06779416

 MMsINC code: MMs03859325
Type: Neutral
Formula: C13H23N3O5
SMILES:   O1C(C(=O)N(CC)CC)C(NC(=O)C)C(N)CC1C(O)=O
InChI:   InChI=1/C13H23N3O5/c1-4-16(5-2)12(18)11-10(15-7(3)17)8(14)6-9(21-11)13(19)20/h8-11H,4-6,14H2,1-3H3,(H,15,17)(H,19,20)/t8-,9-,10+,11+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.343 g/mol  logS: -0.67192  SlogP: -1.0711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198638  Sterimol/B1: 2.21882  Sterimol/B2: 2.51298  Sterimol/B3: 5.95805
  Sterimol/B4: 7.09744  Sterimol/L: 13.4635 
 
 Surface and Volume Properties
  Accessible surface: 506.99  Positive charged surface: 338.635  Negative charged surface: 168.356  Volume: 282
  Hydrophobic surface: 257.005  Hydrophilic surface: 249.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.