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ACROSORGANICS-ZINC02436826

 MMsINC code: MMs00013625
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-/m1/s1

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Potential Energy
Epot(MMFF94)=22.6469 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: 0.21521  Sterimol/B1: 2.52887  Sterimol/B2: 3.08358  Sterimol/B3: 3.19881
  Sterimol/B4: 3.37247  Sterimol/L: 9.42646 
 
 Surface and Volume Properties
  Accessible surface: 285.106  Positive charged surface: 228.224  Negative charged surface: 56.8818  Volume: 108.125
  Hydrophobic surface: 125.324  Hydrophilic surface: 159.782
 
 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


MMs00013626
ACROSORGANICS-ZINC02436826