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PUBCHEM-ZINC02030273

 MMsINC code: MMs02858831
Type: Neutral
Formula: C8H13NO3
SMILES:   OC(=O)C(NC(=O)CC)CC=C
InChI:   InChI=1/C8H13NO3/c1-3-5-6(8(11)12)9-7(10)4-2/h3,6H,1,4-5H2,2H3,(H,9,10)(H,11,12)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=22.2665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.196 g/mol  logS: -0.65968  SlogP: 0.5419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922923  Sterimol/B1: 2.59624  Sterimol/B2: 3.46626  Sterimol/B3: 4.16609
  Sterimol/B4: 5.48977  Sterimol/L: 11.8071 
 
 Surface and Volume Properties
  Accessible surface: 389.814  Positive charged surface: 244.914  Negative charged surface: 144.9  Volume: 170.375
  Hydrophobic surface: 195.634  Hydrophilic surface: 194.18
 
 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


MMs02858832
PUBCHEM-ZINC02030273