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NCID-ZINC05368271

 MMsINC code: MMs02454675
Type: Neutral
Formula: C10H20NO2+
SMILES:   OC1CC2[N+](C(CC2)C1CO)(C)C
InChI:   InChI=1/C10H20NO2/c1-11(2)7-3-4-9(11)8(6-12)10(13)5-7/h7-10,12-13H,3-6H2,1-2H3/q+1/t7-,8+,9+,10-/m1/s1

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Potential Energy
Epot(MMFF94)=81.9794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.275 g/mol  logS: 0.06771  SlogP: -0.0331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.425242  Sterimol/B1: 2.4193  Sterimol/B2: 2.46215  Sterimol/B3: 4.81924
  Sterimol/B4: 5.67918  Sterimol/L: 9.84725 
 
 Surface and Volume Properties
  Accessible surface: 364.029  Positive charged surface: 319.6  Negative charged surface: 44.4292  Volume: 192
  Hydrophobic surface: 251.866  Hydrophilic surface: 112.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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.