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ACROSORGANICS-ZINC02572186

 MMsINC code: MMs00014688
Type: Neutral
Formula: C4H11NO2
SMILES:   OC(CNC)CO
InChI:   InChI=1/C4H11NO2/c1-5-2-4(7)3-6/h4-7H,2-3H2,1H3/t4-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.6436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 105.137 g/mol  logS: 1.0476  SlogP: -1.441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0949169  Sterimol/B1: 2.71614  Sterimol/B2: 2.75036  Sterimol/B3: 3.02712
  Sterimol/B4: 3.68155  Sterimol/L: 10.5552 
 
 Surface and Volume Properties
  Accessible surface: 294.922  Positive charged surface: 248.522  Negative charged surface: 46.4005  Volume: 110.875
  Hydrophobic surface: 175.183  Hydrophilic surface: 119.739
 
 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


MMs00014689
ACROSORGANICS-ZINC02572186