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ACROSORGANICS-ZINC02386543

 MMsINC code: MMs00013517
Type: Neutral
Formula: C8H17NO3
SMILES:   O(C(C)(C)C)C(=O)C(O)C(N)C
InChI:   InChI=1/C8H17NO3/c1-5(9)6(10)7(11)12-8(2,3)4/h5-6,10H,9H2,1-4H3/t5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=46.7196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.228 g/mol  logS: -0.79637  SlogP: 0.0362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179109  Sterimol/B1: 2.44798  Sterimol/B2: 2.67753  Sterimol/B3: 4.43795
  Sterimol/B4: 4.50671  Sterimol/L: 11.0124 
 
 Surface and Volume Properties
  Accessible surface: 379.279  Positive charged surface: 260.786  Negative charged surface: 118.493  Volume: 182.5
  Hydrophobic surface: 198.131  Hydrophilic surface: 181.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00013518
ACROSORGANICS-ZINC02386543