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ACROSORGANICS-ZINC02562465

 MMsINC code: MMs00014369
Type: Neutral
Formula: C4H11NO2
SMILES:   OC(C(N)CO)C
InChI:   InChI=1/C4H11NO2/c1-3(7)4(5)2-6/h3-4,6-7H,2,5H2,1H3/t3-,4-/m0/s1

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Potential Energy
Epot(MMFF94)=26.4313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 105.137 g/mol  logS: 0.79597  SlogP: -1.3132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226741  Sterimol/B1: 2.48485  Sterimol/B2: 3.26335  Sterimol/B3: 3.266
  Sterimol/B4: 3.32832  Sterimol/L: 9.40404 
 
 Surface and Volume Properties
  Accessible surface: 284.205  Positive charged surface: 220.172  Negative charged surface: 64.0325  Volume: 109.125
  Hydrophobic surface: 122.929  Hydrophilic surface: 161.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00014370
ACROSORGANICS-ZINC02562465