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PUBCHEM-ZINC05166632

 MMsINC code: MMs03219055
Type: Neutral
Formula: C9H18NO2+
SMILES:   O(C(=O)C)C1CCC1[N+](C)(C)C
InChI:   InChI=1/C9H18NO2/c1-7(11)12-9-6-5-8(9)10(2,3)4/h8-9H,5-6H2,1-4H3/q+1/t8-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=73.1347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.248 g/mol  logS: -0.32596  SlogP: 0.7867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254951  Sterimol/B1: 3.08767  Sterimol/B2: 3.25624  Sterimol/B3: 3.85675
  Sterimol/B4: 5.50811  Sterimol/L: 10.7062 
 
 Surface and Volume Properties
  Accessible surface: 377.098  Positive charged surface: 214.253  Negative charged surface: 51.7333  Volume: 185.125
  Hydrophobic surface: 296.019  Hydrophilic surface: 81.079
 
 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.