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BACHEM-ZINC02560973

 MMsINC code: MMs00484072
Type: Neutral
Formula: C8H13NO2
SMILES:   OC(=O)C(N)CC=1CCCC=1
InChI:   InChI=1/C8H13NO2/c9-7(8(10)11)5-6-3-1-2-4-6/h3,7H,1-2,4-5,9H2,(H,10,11)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=30.8513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.197 g/mol  logS: -0.72987  SlogP: 0.8987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110063  Sterimol/B1: 2.71848  Sterimol/B2: 2.89889  Sterimol/B3: 3.25436
  Sterimol/B4: 4.23462  Sterimol/L: 10.8391 
 
 Surface and Volume Properties
  Accessible surface: 357.666  Positive charged surface: 252.945  Negative charged surface: 104.721  Volume: 158.75
  Hydrophobic surface: 200.68  Hydrophilic surface: 156.986
 
 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.