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ALFAAESAR-ZINC02572631

 MMsINC code: MMs00023995
Type: Ionized
Formula: C4H12NO+
SMILES:   O(CC([NH3+])C)C
InChI:   InChI=1/C4H11NO/c1-4(5)3-6-2/h4H,3,5H2,1-2H3/p+1/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.0478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 90.146 g/mol  logS: 0.27264  SlogP: -0.7368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212706  Sterimol/B1: 2.45333  Sterimol/B2: 2.45829  Sterimol/B3: 3.37305
  Sterimol/B4: 4.52456  Sterimol/L: 8.68554 
 
 Surface and Volume Properties
  Accessible surface: 285.494  Positive charged surface: 263.844  Negative charged surface: 21.6499  Volume: 105.875
  Hydrophobic surface: 199.923  Hydrophilic surface: 85.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00023994
ALFAAESAR-ZINC02572631