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ALFAAESAR-ZINC02572631

 MMsINC code: MMs00023994
Type: Neutral
Formula: C4H11NO
SMILES:   O(CC(N)C)C
InChI:   InChI=1/C4H11NO/c1-4(5)3-6-2/h4H,3,5H2,1-2H3/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.2617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 89.138 g/mol  logS: 0.24825  SlogP: -0.02  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210552  Sterimol/B1: 2.39907  Sterimol/B2: 2.49525  Sterimol/B3: 3.26622
  Sterimol/B4: 4.45966  Sterimol/L: 8.57202 
 
 Surface and Volume Properties
  Accessible surface: 277.254  Positive charged surface: 241.012  Negative charged surface: 36.2411  Volume: 104.125
  Hydrophobic surface: 198.488  Hydrophilic surface: 78.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00023995
ALFAAESAR-ZINC02572631