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NCID-ZINC01717425

 MMsINC code: MMs02342852
Type: Neutral
Formula: C10H18NO+
SMILES:   O=C1C2CCCCC1[N+](C2)(C)C
InChI:   InChI=1/C10H18NO/c1-11(2)7-8-5-3-4-6-9(11)10(8)12/h8-9H,3-7H2,1-2H3/q+1/t8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=134.381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.26 g/mol  logS: -0.86409  SlogP: 1.2043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.325987  Sterimol/B1: 2.92471  Sterimol/B2: 3.56665  Sterimol/B3: 3.70725
  Sterimol/B4: 4.93854  Sterimol/L: 9.41414 
 
 Surface and Volume Properties
  Accessible surface: 348.711  Positive charged surface: 284.883  Negative charged surface: 63.8274  Volume: 176
  Hydrophobic surface: 273.398  Hydrophilic surface: 75.313
 
 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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Ions/Tautomers related molecules: no related molecules available.