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PUBCHEM-ZINC05550816

 MMsINC code: MMs03304612
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.21026 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: 0.0536839  Sterimol/B1: 2.68885  Sterimol/B2: 3.05398  Sterimol/B3: 3.11129
  Sterimol/B4: 6.26404  Sterimol/L: 14.4163 
 
 Surface and Volume Properties
  Accessible surface: 457.338  Positive charged surface: 375.101  Negative charged surface: 82.2374  Volume: 212.5
  Hydrophobic surface: 347.965  Hydrophilic surface: 109.373
 
 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:


MMs03304611
PUBCHEM-ZINC05550816