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PUBCHEM-ZINC04202386

 MMsINC code: MMs03098757
Type: Neutral
Formula: C8H13NO2
SMILES:   OC(=O)C(N)C1CCC=CC1
InChI:   InChI=1/C8H13NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-2,6-7H,3-5,9H2,(H,10,11)/t6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=28.6452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.197 g/mol  logS: -0.28779  SlogP: 0.7546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134836  Sterimol/B1: 2.655  Sterimol/B2: 3.17136  Sterimol/B3: 3.24066
  Sterimol/B4: 4.89983  Sterimol/L: 10.001 
 
 Surface and Volume Properties
  Accessible surface: 336.822  Positive charged surface: 232.03  Negative charged surface: 104.792  Volume: 153.875
  Hydrophobic surface: 170.547  Hydrophilic surface: 166.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.