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PUBCHEM-ZINC05759222

 MMsINC code: MMs03373211
Type: Ionized
Formula: C11H26NO2+
SMILES:   OC(C[NH+](CC(C)C)CC(C)C)CO
InChI:   InChI=1/C11H25NO2/c1-9(2)5-12(6-10(3)4)7-11(14)8-13/h9-11,13-14H,5-8H2,1-4H3/p+1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.1664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.334 g/mol  logS: -0.52046  SlogP: -0.4635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261059  Sterimol/B1: 2.96863  Sterimol/B2: 3.31111  Sterimol/B3: 4.07481
  Sterimol/B4: 7.30539  Sterimol/L: 11.2548 
 
 Surface and Volume Properties
  Accessible surface: 451.432  Positive charged surface: 362.331  Negative charged surface: 89.1006  Volume: 237.375
  Hydrophobic surface: 301.951  Hydrophilic surface: 149.481
 
 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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Parent related molecule:


MMs03373210
PUBCHEM-ZINC05759222