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BACHEM-ZINC02168273

 MMsINC code: MMs00482747
Type: Neutral
Formula: C7H15NO3
SMILES:   O(C(C)(C)C)CC(N)C(O)=O
InChI:   InChI=1/C7H15NO3/c1-7(2,3)11-4-5(8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=44.4783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.201 g/mol  logS: -0.40201  SlogP: 0.2134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172629  Sterimol/B1: 2.04897  Sterimol/B2: 3.48856  Sterimol/B3: 3.90941
  Sterimol/B4: 4.79225  Sterimol/L: 10.8973 
 
 Surface and Volume Properties
  Accessible surface: 369.602  Positive charged surface: 247.665  Negative charged surface: 121.938  Volume: 163.125
  Hydrophobic surface: 164.111  Hydrophilic surface: 205.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.