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NCID-ZINC01755035

 MMsINC code: MMs02364194
Type: Ionized
Formula: C8H20NO+
SMILES:   OCC([NH+](C(C)C)C)(C)C
InChI:   InChI=1/C8H19NO/c1-7(2)9(5)8(3,4)6-10/h7,10H,6H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.254 g/mol  logS: -0.57034  SlogP: -0.3196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.347926  Sterimol/B1: 2.17912  Sterimol/B2: 3.03062  Sterimol/B3: 4.53248
  Sterimol/B4: 4.63674  Sterimol/L: 10.4122 
 
 Surface and Volume Properties
  Accessible surface: 360.381  Positive charged surface: 283.374  Negative charged surface: 77.0079  Volume: 176.875
  Hydrophobic surface: 231.137  Hydrophilic surface: 129.244
 
 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:


MMs02364193
NCID-ZINC01755035