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NCID-ZINC01560909

 MMsINC code: MMs02223172
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-/m0/s1

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Potential Energy
Epot(MMFF94)=21.9016 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: 0.111269  Sterimol/B1: 2.86796  Sterimol/B2: 3.28163  Sterimol/B3: 4.71271
  Sterimol/B4: 5.37163  Sterimol/L: 10.7709 
 
 Surface and Volume Properties
  Accessible surface: 388.618  Positive charged surface: 247.421  Negative charged surface: 141.197  Volume: 170.125
  Hydrophobic surface: 200.882  Hydrophilic surface: 187.736
 
 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


MMs02223173
NCID-ZINC01560909