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APOLLO-ZINC00015094

 MMsINC code: MMs00042074
Type: Neutral
Formula: C5H9NO2
SMILES:   O(C(=O)C1(N)CC1)C
InChI:   InChI=1/C5H9NO2/c1-8-4(7)5(6)2-3-5/h2-3,6H2,1H3

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Potential Energy
Epot(MMFF94)=31.1135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.132 g/mol  logS: -0.24245  SlogP: -0.3493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120881  Sterimol/B1: 2.7568  Sterimol/B2: 2.94385  Sterimol/B3: 3.24625
  Sterimol/B4: 3.6433  Sterimol/L: 9.35145 
 
 Surface and Volume Properties
  Accessible surface: 298.937  Positive charged surface: 218.482  Negative charged surface: 80.4552  Volume: 116.125
  Hydrophobic surface: 166.387  Hydrophilic surface: 132.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00042075
APOLLO-ZINC00015094