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NCID-ZINC01669851

 MMsINC code: MMs02305938
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+/m0/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: 0.123673  Sterimol/B1: 2.69591  Sterimol/B2: 2.90822  Sterimol/B3: 3.05209
  Sterimol/B4: 4.31994  Sterimol/L: 10.8816 
 
 Surface and Volume Properties
  Accessible surface: 329.868  Positive charged surface: 264.523  Negative charged surface: 65.3446  Volume: 140.75
  Hydrophobic surface: 214.747  Hydrophilic surface: 115.121
 
 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:


MMs02305937
NCID-ZINC01669851