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BACHEM-ZINC02530792

 MMsINC code: MMs00483494
Type: Ionized
Formula: C13H27N2O3+
SMILES:   O(C(=O)C(NC(=O)C([NH3+])CC(C)C)CC(C)C)C
InChI:   InChI=1/C13H26N2O3/c1-8(2)6-10(14)12(16)15-11(7-9(3)4)13(17)18-5/h8-11H,6-7,14H2,1-5H3,(H,15,16)/p+1/t10-,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.2754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.37 g/mol  logS: -2.95709  SlogP: 0.3469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114957  Sterimol/B1: 3.34028  Sterimol/B2: 3.95428  Sterimol/B3: 4.81636
  Sterimol/B4: 6.20664  Sterimol/L: 13.7433 
 
 Surface and Volume Properties
  Accessible surface: 545.671  Positive charged surface: 425.593  Negative charged surface: 120.078  Volume: 280
  Hydrophobic surface: 361.413  Hydrophilic surface: 184.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00483493
BACHEM-ZINC02530792