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PUBCHEM-ZINC02005278

 MMsINC code: MMs02845703
Type: Neutral
Formula: C9H20NO3+
SMILES:   O(C(=O)CC(O)C[N+](C)(C)C)CC
InChI:   InChI=1/C9H20NO3/c1-5-13-9(12)6-8(11)7-10(2,3)4/h8,11H,5-7H2,1-4H3/q+1/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=56.0669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.263 g/mol  logS: 0.22719  SlogP: 0.0067  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0832363  Sterimol/B1: 3.04866  Sterimol/B2: 3.05897  Sterimol/B3: 3.56581
  Sterimol/B4: 3.73322  Sterimol/L: 14.4545 
 
 Surface and Volume Properties
  Accessible surface: 422.009  Positive charged surface: 359.315  Negative charged surface: 62.6934  Volume: 199.75
  Hydrophobic surface: 288.626  Hydrophilic surface: 133.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.