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PUBCHEM-ZINC02046784

 MMsINC code: MMs02865119
Type: Ionized
Formula: C6H16NO2+
SMILES:   OC(O)C([NH3+])CC(C)C
InChI:   InChI=1/C6H15NO2/c1-4(2)3-5(7)6(8)9/h4-6,8-9H,3,7H2,1-2H3/p+1/t5-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.34089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.199 g/mol  logS: -0.29258  SlogP: -1.0463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226497  Sterimol/B1: 2.52786  Sterimol/B2: 2.69347  Sterimol/B3: 4.13031
  Sterimol/B4: 4.17618  Sterimol/L: 10.6435 
 
 Surface and Volume Properties
  Accessible surface: 337.178  Positive charged surface: 264.599  Negative charged surface: 72.5793  Volume: 146.5
  Hydrophobic surface: 157.454  Hydrophilic surface: 179.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02865118
PUBCHEM-ZINC02046784