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NCID-ZINC05368270

 MMsINC code: MMs02454674
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+/m0/s1

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Potential Energy
Epot(MMFF94)=103.755 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: 0.454002  Sterimol/B1: 2.48915  Sterimol/B2: 2.77174  Sterimol/B3: 5.10254
  Sterimol/B4: 5.52925  Sterimol/L: 10.5465 
 
 Surface and Volume Properties
  Accessible surface: 367.316  Positive charged surface: 317.697  Negative charged surface: 49.6192  Volume: 190.125
  Hydrophobic surface: 259.805  Hydrophilic surface: 107.511
 
 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.