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PUBCHEM-ZINC02045316

 MMsINC code: MMs02864650
Type: Ionized
Formula: C8H20NO+
SMILES:   OCC([NH+](C)C)CC(C)C
InChI:   InChI=1/C8H19NO/c1-7(2)5-8(6-10)9(3)4/h7-8,10H,5-6H2,1-4H3/p+1/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.254 g/mol  logS: -0.82092  SlogP: -0.4621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.286733  Sterimol/B1: 2.01499  Sterimol/B2: 3.38176  Sterimol/B3: 4.61712
  Sterimol/B4: 5.02375  Sterimol/L: 10.1477 
 
 Surface and Volume Properties
  Accessible surface: 366.199  Positive charged surface: 318.588  Negative charged surface: 47.6105  Volume: 179.25
  Hydrophobic surface: 248.546  Hydrophilic surface: 117.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02864649
PUBCHEM-ZINC02045316