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BACHEM-ZINC02389803

 MMsINC code: MMs00482976
Type: Neutral
Formula: C9H19NO3
SMILES:   O(C(C)(C)C)C(C(NC)C(O)=O)C
InChI:   InChI=1/C9H19NO3/c1-6(13-9(2,3)4)7(10-5)8(11)12/h6-7,10H,1-5H3,(H,11,12)/t6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=53.4891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.255 g/mol  logS: -0.8048  SlogP: 0.8626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223216  Sterimol/B1: 1.98598  Sterimol/B2: 2.73541  Sterimol/B3: 4.18671
  Sterimol/B4: 6.66834  Sterimol/L: 10.9076 
 
 Surface and Volume Properties
  Accessible surface: 396.949  Positive charged surface: 292.119  Negative charged surface: 104.83  Volume: 198.625
  Hydrophobic surface: 246.853  Hydrophilic surface: 150.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.