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CHEMBLOCK-ZINC02522358

MMsINC code: MMs00532795

Type: Ionized
Formula: C8H16NO+
SMILES:   O=C1CC(C[NH+](C)C1C)C
InChI:   InChI=1/C8H15NO/c1-6-4-8(10)7(2)9(3)5-6/h6-7H,4-5H2,1-3H3/p+1/t6-,7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=28.9709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.222 g/mol  logS: -0.5569  SlogP: -0.5015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133974  Sterimol/B1: 2.84837  Sterimol/B2: 3.02164  Sterimol/B3: 3.94833
  Sterimol/B4: 4.91982  Sterimol/L: 10.0673 
 
 Surface and Volume Properties
  Accessible surface: 344.057  Positive charged surface: 270.903  Negative charged surface: 73.1545  Volume: 160.75
  Hydrophobic surface: 236.707  Hydrophilic surface: 107.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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MMs00532794
CHEMBLOCK-ZINC02522358