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ACROSORGANICS-ZINC04282938

 MMsINC code: MMs00017856
Type: Neutral
Formula: C6H13NO3
SMILES:   OC(=O)C(N)(C(C)C)CO
InChI:   InChI=1/C6H13NO3/c1-4(2)6(7,3-8)5(9)10/h4,8H,3,7H2,1-2H3,(H,9,10)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=46.7687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.174 g/mol  logS: 0.19405  SlogP: -0.5832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.495703  Sterimol/B1: 2.53157  Sterimol/B2: 3.64207  Sterimol/B3: 4.25787
  Sterimol/B4: 4.68169  Sterimol/L: 8.50703 
 
 Surface and Volume Properties
  Accessible surface: 317.707  Positive charged surface: 223.509  Negative charged surface: 94.198  Volume: 141.125
  Hydrophobic surface: 120.036  Hydrophilic surface: 197.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00017857
ACROSORGANICS-ZINC04282938