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APOLLO-ZINC00015094

 MMsINC code: MMs00042075
Type: Ionized
Formula: C5H10NO2+
SMILES:   O(C(=O)C1([NH3+])CC1)C
InChI:   InChI=1/C5H9NO2/c1-8-4(7)5(6)2-3-5/h2-3,6H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=23.4649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.14 g/mol  logS: -0.21806  SlogP: -1.0661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142184  Sterimol/B1: 2.71531  Sterimol/B2: 2.83612  Sterimol/B3: 3.40324
  Sterimol/B4: 3.51565  Sterimol/L: 9.28894 
 
 Surface and Volume Properties
  Accessible surface: 303.144  Positive charged surface: 236.721  Negative charged surface: 66.4235  Volume: 118.125
  Hydrophobic surface: 164.625  Hydrophilic surface: 138.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00042074
APOLLO-ZINC00015094