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NCID-ZINC05438889

 MMsINC code: MMs02462607
Type: Ionized
Formula: C6H14NO2+
SMILES:   OC1CC(CC1[NH3+])CO
InChI:   InChI=1/C6H13NO2/c7-5-1-4(3-8)2-6(5)9/h4-6,8-9H,1-3,7H2/p+1/t4-,5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=27.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.183 g/mol  logS: 0.51886  SlogP: -1.6399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148394  Sterimol/B1: 2.22834  Sterimol/B2: 2.92812  Sterimol/B3: 3.09197
  Sterimol/B4: 5.47786  Sterimol/L: 9.76717 
 
 Surface and Volume Properties
  Accessible surface: 319.837  Positive charged surface: 269.304  Negative charged surface: 50.5332  Volume: 135.375
  Hydrophobic surface: 162.096  Hydrophilic surface: 157.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02462606
NCID-ZINC05438889