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ACROSORGANICS-ZINC01571335

 MMsINC code: MMs00009305
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-/m1/s1

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Potential Energy
Epot(MMFF94)=27.5912 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: 0.10702  Sterimol/B1: 2.5344  Sterimol/B2: 2.83353  Sterimol/B3: 3.13063
  Sterimol/B4: 4.50899  Sterimol/L: 9.73876 
 
 Surface and Volume Properties
  Accessible surface: 299.32  Positive charged surface: 179.376  Negative charged surface: 119.943  Volume: 116.5
  Hydrophobic surface: 100.896  Hydrophilic surface: 198.424
 
 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.