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PUBCHEM-ZINC01998504

 MMsINC code: MMs02840914
Type: Ionized
Formula: C9H22NO+
SMILES:   OC(C([NH+](C(C)C)C)(C)C)C
InChI:   InChI=1/C9H21NO/c1-7(2)10(6)9(4,5)8(3)11/h7-8,11H,1-6H3/p+1/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.281 g/mol  logS: -0.89755  SlogP: 0.0689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.458022  Sterimol/B1: 2.42256  Sterimol/B2: 3.46464  Sterimol/B3: 4.20086
  Sterimol/B4: 5.69031  Sterimol/L: 9.43283 
 
 Surface and Volume Properties
  Accessible surface: 369.138  Positive charged surface: 287.994  Negative charged surface: 81.1442  Volume: 194.25
  Hydrophobic surface: 242.199  Hydrophilic surface: 126.939
 
 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:


MMs02840913
PUBCHEM-ZINC01998504