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BACHEM-ZINC02560826

 MMsINC code: MMs00483937
Type: Neutral
Formula: C9H13NO3
SMILES:   O(C(=O)C(NC(=O)C)CC#C)CC
InChI:   InChI=1/C9H13NO3/c1-4-6-8(10-7(3)11)9(12)13-5-2/h1,8H,5-6H2,2-3H3,(H,10,11)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=29.1746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.207 g/mol  logS: -1.30642  SlogP: 0.077508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543651  Sterimol/B1: 2.72473  Sterimol/B2: 3.43976  Sterimol/B3: 3.87144
  Sterimol/B4: 4.65519  Sterimol/L: 13.062 
 
 Surface and Volume Properties
  Accessible surface: 414.281  Positive charged surface: 262.986  Negative charged surface: 151.295  Volume: 184.875
  Hydrophobic surface: 305.687  Hydrophilic surface: 108.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.