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PUBCHEM-ZINC05763576

 MMsINC code: MMs03376928
Type: Ionized
Formula: C12H26NO+
SMILES:   OCC[NH2+]C1C(CCCC1C)C(C)C
InChI:   InChI=1/C12H25NO/c1-9(2)11-6-4-5-10(3)12(11)13-7-8-14/h9-14H,4-8H2,1-3H3/p+1/t10-,11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=26.5107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.346 g/mol  logS: -2.03567  SlogP: 1.0029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.3236  Sterimol/B1: 2.63724  Sterimol/B2: 3.89924  Sterimol/B3: 4.60368
  Sterimol/B4: 6.5766  Sterimol/L: 10.6397 
 
 Surface and Volume Properties
  Accessible surface: 433.29  Positive charged surface: 361.45  Negative charged surface: 71.8402  Volume: 233.5
  Hydrophobic surface: 335.21  Hydrophilic surface: 98.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03376927
PUBCHEM-ZINC05763576