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PUBCHEM-ZINC02171090

 MMsINC code: MMs02880121
Type: Ionized
Formula: C10H24NO+
SMILES:   OC(CC)C[NH+](CCC)CCC
InChI:   InChI=1/C10H23NO/c1-4-7-11(8-5-2)9-10(12)6-3/h10,12H,4-9H2,1-3H3/p+1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.6132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.308 g/mol  logS: -0.84844  SlogP: 0.4622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144995  Sterimol/B1: 2.2872  Sterimol/B2: 2.83489  Sterimol/B3: 3.81976
  Sterimol/B4: 8.84534  Sterimol/L: 11.6404 
 
 Surface and Volume Properties
  Accessible surface: 444.575  Positive charged surface: 360.894  Negative charged surface: 83.6812  Volume: 212.875
  Hydrophobic surface: 343.74  Hydrophilic surface: 100.835
 
 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:


MMs02880120
PUBCHEM-ZINC02171090