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PUBCHEM-ZINC04203201

 MMsINC code: MMs03099500
Type: Neutral
Formula: C8H15NO2
SMILES:   O=C1NC(CC1C(C)C)CO
InChI:   InChI=1/C8H15NO2/c1-5(2)7-3-6(4-10)9-8(7)11/h5-7,10H,3-4H2,1-2H3,(H,9,11)/t6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=27.3738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.213 g/mol  logS: -1.02531  SlogP: 0.1394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115324  Sterimol/B1: 2.23313  Sterimol/B2: 2.7052  Sterimol/B3: 3.33772
  Sterimol/B4: 5.81569  Sterimol/L: 11.1591 
 
 Surface and Volume Properties
  Accessible surface: 351.731  Positive charged surface: 258.543  Negative charged surface: 93.1884  Volume: 161.75
  Hydrophobic surface: 199.765  Hydrophilic surface: 151.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.