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PUBCHEM-ZINC05455503

 MMsINC code: MMs03274444
Type: Ionized
Formula: C6H16NO+
SMILES:   OC(C[NH2+]C(C)C)C
InChI:   InChI=1/C6H15NO/c1-5(2)7-4-6(3)8/h5-8H,4H2,1-3H3/p+1/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.7085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.2 g/mol  logS: -0.11218  SlogP: -0.661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146222  Sterimol/B1: 2.21287  Sterimol/B2: 2.92944  Sterimol/B3: 3.61231
  Sterimol/B4: 4.72537  Sterimol/L: 10.8986 
 
 Surface and Volume Properties
  Accessible surface: 334.844  Positive charged surface: 265.089  Negative charged surface: 69.7553  Volume: 142.375
  Hydrophobic surface: 216.965  Hydrophilic surface: 117.879
 
 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:


MMs03274443
PUBCHEM-ZINC05455503