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PUBCHEM-ZINC01855660

 MMsINC code: MMs02828121
Type: Neutral
Formula: C9H21N2O2+
SMILES:   OC(C(=O)NCCC[N+](C)(C)C)C
InChI:   InChI=1/C9H20N2O2/c1-8(12)9(13)10-6-5-7-11(2,3)4/h8,12H,5-7H2,1-4H3/p+1/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=52.5282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.279 g/mol  logS: 0.14294  SlogP: -0.4203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755301  Sterimol/B1: 2.33882  Sterimol/B2: 2.84492  Sterimol/B3: 3.79951
  Sterimol/B4: 4.80374  Sterimol/L: 14.1919 
 
 Surface and Volume Properties
  Accessible surface: 436.438  Positive charged surface: 366.299  Negative charged surface: 70.1393  Volume: 207
  Hydrophobic surface: 266.734  Hydrophilic surface: 169.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.