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PUBCHEM-ZINC05551159

 MMsINC code: MMs03304708
Type: Ionized
Formula: C10H24NO+
SMILES:   OCCC[NH2+]C(CCCCC)C
InChI:   InChI=1/C10H23NO/c1-3-4-5-7-10(2)11-8-6-9-12/h10-12H,3-9H2,1-2H3/p+1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.21046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.308 g/mol  logS: -1.73417  SlogP: 0.901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537396  Sterimol/B1: 2.68751  Sterimol/B2: 3.05626  Sterimol/B3: 3.11053
  Sterimol/B4: 6.26666  Sterimol/L: 14.4159 
 
 Surface and Volume Properties
  Accessible surface: 457.883  Positive charged surface: 377.058  Negative charged surface: 80.8249  Volume: 212.375
  Hydrophobic surface: 350.787  Hydrophilic surface: 107.096
 
 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:


MMs03304707
PUBCHEM-ZINC05551159