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BACHEM-ZINC02561060

 MMsINC code: MMs00484148
Type: Ionized
Formula: C13H27N2O3+
SMILES:   O(C(=O)C(NC(=O)C([NH3+])C(CC)C)CC(C)C)C
InChI:   InChI=1/C13H26N2O3/c1-6-9(4)11(14)12(16)15-10(7-8(2)3)13(17)18-5/h8-11H,6-7,14H2,1-5H3,(H,15,16)/p+1/t9-,10-,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.37 g/mol  logS: -2.64364  SlogP: 0.3469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839951  Sterimol/B1: 3.36765  Sterimol/B2: 3.68004  Sterimol/B3: 5.44215
  Sterimol/B4: 5.67627  Sterimol/L: 14.2887 
 
 Surface and Volume Properties
  Accessible surface: 535.813  Positive charged surface: 417.808  Negative charged surface: 118.006  Volume: 280.125
  Hydrophobic surface: 361.188  Hydrophilic surface: 174.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00484147
BACHEM-ZINC02561060