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NCID-ZINC01587830

 MMsINC code: MMs02243527
Type: Ionized
Formula: C5H14NO+
SMILES:   OCC[NH2+]C(C)C
InChI:   InChI=1/C5H13NO/c1-5(2)6-3-4-7/h5-7H,3-4H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.6178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.173 g/mol  logS: 0.21503  SlogP: -1.0495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122235  Sterimol/B1: 2.38392  Sterimol/B2: 2.5772  Sterimol/B3: 3.06226
  Sterimol/B4: 4.90322  Sterimol/L: 9.29648 
 
 Surface and Volume Properties
  Accessible surface: 310.675  Positive charged surface: 257.51  Negative charged surface: 53.1655  Volume: 125.375
  Hydrophobic surface: 202.698  Hydrophilic surface: 107.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02243526
NCID-ZINC01587830