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PUBCHEM-ZINC04203196

 MMsINC code: MMs03099495
Type: Neutral
Formula: C7H13NO2
SMILES:   O=C1NC(CC1CC)CO
InChI:   InChI=1/C7H13NO2/c1-2-5-3-6(4-9)8-7(5)10/h5-6,9H,2-4H2,1H3,(H,8,10)/t5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=19.5163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.186 g/mol  logS: -0.51009  SlogP: -0.1066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107045  Sterimol/B1: 2.76604  Sterimol/B2: 3.26878  Sterimol/B3: 3.51827
  Sterimol/B4: 3.70353  Sterimol/L: 11.3825 
 
 Surface and Volume Properties
  Accessible surface: 335.234  Positive charged surface: 257.08  Negative charged surface: 78.1543  Volume: 145.75
  Hydrophobic surface: 199.855  Hydrophilic surface: 135.379
 
 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.