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PUBCHEM-ZINC06467991

 MMsINC code: MMs03749649
Type: Neutral
Formula: C9H19NO3
SMILES:   O(C(C)(C)C)C(C(N)C(OC)=O)C
InChI:   InChI=1/C9H19NO3/c1-6(13-9(2,3)4)7(10)8(11)12-5/h6-7H,10H2,1-5H3/t6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=63.8277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.255 g/mol  logS: -1.14155  SlogP: 0.6903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215774  Sterimol/B1: 2.36115  Sterimol/B2: 2.71904  Sterimol/B3: 3.80255
  Sterimol/B4: 6.66214  Sterimol/L: 10.3594 
 
 Surface and Volume Properties
  Accessible surface: 390.649  Positive charged surface: 282.719  Negative charged surface: 107.93  Volume: 198.75
  Hydrophobic surface: 240.821  Hydrophilic surface: 149.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.