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PUBCHEM-ZINC06411921

 MMsINC code: MMs03715101
Type: Ionized
Formula: C6H16NO+
SMILES:   OCC([NH2+]CC)CC
InChI:   InChI=1/C6H15NO/c1-3-6(5-8)7-4-2/h6-8H,3-5H2,1-2H3/p+1/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.59137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.2 g/mol  logS: 0.01326  SlogP: -0.6594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180426  Sterimol/B1: 2.07102  Sterimol/B2: 2.76799  Sterimol/B3: 3.03828
  Sterimol/B4: 6.16469  Sterimol/L: 9.85516 
 
 Surface and Volume Properties
  Accessible surface: 335.693  Positive charged surface: 275.36  Negative charged surface: 60.3332  Volume: 140.5
  Hydrophobic surface: 232.319  Hydrophilic surface: 103.374
 
 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:


MMs03715100
PUBCHEM-ZINC06411921