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NCID-ZINC01669854

 MMsINC code: MMs02305944
Type: Ionized
Formula: C6H16NO+
SMILES:   OC(C([NH2+]CC)C)C
InChI:   InChI=1/C6H15NO/c1-4-7-5(2)6(3)8/h5-8H,4H2,1-3H3/p+1/t5-,6+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.574 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: 0.123697  Sterimol/B1: 2.69614  Sterimol/B2: 2.90779  Sterimol/B3: 3.05259
  Sterimol/B4: 4.3196  Sterimol/L: 10.8813 
 
 Surface and Volume Properties
  Accessible surface: 333.376  Positive charged surface: 263.544  Negative charged surface: 69.8328  Volume: 140.75
  Hydrophobic surface: 214.126  Hydrophilic surface: 119.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02305943
NCID-ZINC01669854