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CHEMBLOCK-ZINC01075984

 MMsINC code: MMs00514291
Type: Neutral
Formula: C9H18NO+
SMILES:   O=C1CC[N+](C)(C)C(C)C1C
InChI:   InChI=1/C9H18NO/c1-7-8(2)10(3,4)6-5-9(7)11/h7-8H,5-6H2,1-4H3/q+1/t7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=59.0183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.249 g/mol  logS: -0.13106  SlogP: 1.0602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.427835  Sterimol/B1: 3.17176  Sterimol/B2: 3.33637  Sterimol/B3: 3.93327
  Sterimol/B4: 4.38629  Sterimol/L: 9.49515 
 
 Surface and Volume Properties
  Accessible surface: 336.084  Positive charged surface: 262.353  Negative charged surface: 73.7306  Volume: 170.875
  Hydrophobic surface: 228.614  Hydrophilic surface: 107.47
 
 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.