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ACROSORGANICS-ZINC04658593

 MMsINC code: MMs00018450
Type: Neutral
Formula: C3H9NO2
SMILES:   OC(CN)CO
InChI:   InChI=1/C3H9NO2/c4-1-3(6)2-5/h3,5-6H,1-2,4H2/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=22.0403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 91.11 g/mol  logS: 1.12318  SlogP: -1.7017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140101  Sterimol/B1: 2.54546  Sterimol/B2: 2.56687  Sterimol/B3: 3.1689
  Sterimol/B4: 3.92939  Sterimol/L: 9.12549 
 
 Surface and Volume Properties
  Accessible surface: 260.157  Positive charged surface: 208.919  Negative charged surface: 51.2373  Volume: 90.75
  Hydrophobic surface: 102.411  Hydrophilic surface: 157.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00018451
ACROSORGANICS-ZINC04658593