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CHEMBLOCK-ZINC04127248

 MMsINC code: MMs00543170
Type: Ionized
Formula: C10H20NO+
SMILES:   O=C1CC[NH+](C(C)C)C(C)C1C
InChI:   InChI=1/C10H19NO/c1-7(2)11-6-5-10(12)8(3)9(11)4/h7-9H,5-6H2,1-4H3/p+1/t8-,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.7683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.276 g/mol  logS: -0.89147  SlogP: 0.2771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206322  Sterimol/B1: 3.22885  Sterimol/B2: 3.49898  Sterimol/B3: 3.52249
  Sterimol/B4: 5.39307  Sterimol/L: 11.026 
 
 Surface and Volume Properties
  Accessible surface: 377.967  Positive charged surface: 274.442  Negative charged surface: 103.525  Volume: 194.5
  Hydrophobic surface: 267.917  Hydrophilic surface: 110.05
 
 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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Parent related molecule:


MMs00543169
CHEMBLOCK-ZINC04127248