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ALFAAESAR-ZINC04521607

 MMsINC code: MMs00024867
Type: Ionized
Formula: C8H18NO+
SMILES:   O1CC[NH+](CC1)CC(C)C
InChI:   InChI=1/C8H17NO/c1-8(2)7-9-3-5-10-6-4-9/h8H,3-7H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.238 g/mol  logS: -0.48627  SlogP: -0.4425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188855  Sterimol/B1: 2.74264  Sterimol/B2: 3.21583  Sterimol/B3: 4.00269
  Sterimol/B4: 4.07134  Sterimol/L: 10.7638 
 
 Surface and Volume Properties
  Accessible surface: 357.789  Positive charged surface: 308.679  Negative charged surface: 49.1103  Volume: 168.875
  Hydrophobic surface: 291.032  Hydrophilic surface: 66.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00024866
ALFAAESAR-ZINC04521607