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PUBCHEM-ZINC05763660

 MMsINC code: MMs03377016
Type: Ionized
Formula: C11H24NO+
SMILES:   OCC[NH2+]C1CCC(CC1(C)C)C
InChI:   InChI=1/C11H23NO/c1-9-4-5-10(12-6-7-13)11(2,3)8-9/h9-10,12-13H,4-8H2,1-3H3/p+1/t9-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=28.3068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.319 g/mol  logS: -1.52045  SlogP: 0.7569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141911  Sterimol/B1: 3.06313  Sterimol/B2: 3.47782  Sterimol/B3: 3.96679
  Sterimol/B4: 5.08863  Sterimol/L: 12.4167 
 
 Surface and Volume Properties
  Accessible surface: 420.774  Positive charged surface: 351.637  Negative charged surface: 69.1365  Volume: 216.625
  Hydrophobic surface: 319.149  Hydrophilic surface: 101.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs03377015
PUBCHEM-ZINC05763660