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ASINEX-ZINC04713439

 MMsINC code: MMs00362939
Type: Ionized
Formula: C9H20NO+
SMILES:   OCC1CC(CC(C1)C)C[NH3+]
InChI:   InChI=1/C9H19NO/c1-7-2-8(5-10)4-9(3-7)6-11/h7-9,11H,2-6,10H2,1H3/p+1/t7-,8-,9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.1962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.265 g/mol  logS: -0.99222  SlogP: 0.273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198863  Sterimol/B1: 1.969  Sterimol/B2: 2.87349  Sterimol/B3: 3.38295
  Sterimol/B4: 6.9235  Sterimol/L: 10.5082 
 
 Surface and Volume Properties
  Accessible surface: 370.011  Positive charged surface: 316.647  Negative charged surface: 53.3638  Volume: 181.25
  Hydrophobic surface: 235.575  Hydrophilic surface: 134.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00362938
ASINEX-ZINC04713439