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PUBCHEM-ZINC03606184

 MMsINC code: MMs03020298
Type: Ionized
Formula: C8H19N2O2+
SMILES:   OC(C([NH3+])CC(C)C)CC(=O)N
InChI:   InChI=1/C8H18N2O2/c1-5(2)3-6(9)7(11)4-8(10)12/h5-7,11H,3-4,9H2,1-2H3,(H2,10,12)/p+1/t6-,7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.65293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.252 g/mol  logS: -0.77487  SlogP: -1.1207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127995  Sterimol/B1: 2.54443  Sterimol/B2: 2.85413  Sterimol/B3: 4.19315
  Sterimol/B4: 4.48493  Sterimol/L: 13.186 
 
 Surface and Volume Properties
  Accessible surface: 402.347  Positive charged surface: 311.448  Negative charged surface: 90.8992  Volume: 184.75
  Hydrophobic surface: 184.228  Hydrophilic surface: 218.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03020297
PUBCHEM-ZINC03606184