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NCID-ZINC01759060

 MMsINC code: MMs02366317
Type: Ionized
Formula: C5H14NO+
SMILES:   OC(C([NH3+])CC)C
InChI:   InChI=1/C5H13NO/c1-3-5(6)4(2)7/h4-5,7H,3,6H2,1-2H3/p+1/t4-,5-/m0/s1

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Potential Energy
Epot(MMFF94)=8.32651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.173 g/mol  logS: 0.08884  SlogP: -0.6123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220171  Sterimol/B1: 2.96714  Sterimol/B2: 3.04839  Sterimol/B3: 3.54367
  Sterimol/B4: 3.60179  Sterimol/L: 9.76278 
 
 Surface and Volume Properties
  Accessible surface: 296.357  Positive charged surface: 238.849  Negative charged surface: 57.5081  Volume: 122.125
  Hydrophobic surface: 167.126  Hydrophilic surface: 129.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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MMs02366316
NCID-ZINC01759060