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APOLLO-ZINC02547884

 MMsINC code: MMs00053129
Type: Neutral
Formula: C6H9NO2
SMILES:   OC(=O)C1NCC2C1C2
InChI:   InChI=1/C6H9NO2/c8-6(9)5-4-1-3(4)2-7-5/h3-5,7H,1-2H2,(H,8,9)/t3-,4-,5-/m1/s1

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Potential Energy
Epot(MMFF94)=43.8813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.143 g/mol  logS: -0.00543  SlogP: -0.3211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19229  Sterimol/B1: 2.38294  Sterimol/B2: 2.79686  Sterimol/B3: 3.17996
  Sterimol/B4: 4.96784  Sterimol/L: 8.7335 
 
 Surface and Volume Properties
  Accessible surface: 298.177  Positive charged surface: 205.783  Negative charged surface: 92.3938  Volume: 122.625
  Hydrophobic surface: 142.036  Hydrophilic surface: 156.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.