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ACROSORGANICS-ZINC01696507

 MMsINC code: MMs00011280
Type: Neutral
Formula: C5H9NO2
SMILES:   OC(=O)C(N)CC=C
InChI:   InChI=1/C5H9NO2/c1-2-3-4(6)5(7)8/h2,4H,1,3,6H2,(H,7,8)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=25.9842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.132 g/mol  logS: 0.03066  SlogP: -0.0256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159395  Sterimol/B1: 2.54617  Sterimol/B2: 3.07328  Sterimol/B3: 3.26917
  Sterimol/B4: 3.75548  Sterimol/L: 10.0941 
 
 Surface and Volume Properties
  Accessible surface: 300.042  Positive charged surface: 188.977  Negative charged surface: 111.064  Volume: 114.75
  Hydrophobic surface: 107.669  Hydrophilic surface: 192.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.