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NCID-ZINC01761544

MMsINC code: MMs02367562

Type: Ionized
Formula: C10H24NO+
SMILES:   OCC([NH+](C(CC)CC)C)(C)C
InChI:   InChI=1/C10H23NO/c1-6-9(7-2)11(5)10(3,4)8-12/h9,12H,6-8H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=54.0488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.308 g/mol  logS: -0.97388  SlogP: 0.4606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.402662  Sterimol/B1: 2.18764  Sterimol/B2: 3.63184  Sterimol/B3: 4.17224
  Sterimol/B4: 7.47128  Sterimol/L: 10.1154 
 
 Surface and Volume Properties
  Accessible surface: 394.89  Positive charged surface: 309.973  Negative charged surface: 84.9175  Volume: 214
  Hydrophobic surface: 270.792  Hydrophilic surface: 124.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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MMs02367561
NCID-ZINC01761544