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IFLAB-ZINC03865969

 MMsINC code: MMs02005817
Type: Ionized
Formula: C12H26NO2+
SMILES:   O(CC(O)C[NH3+])C1CC(CC(C1)C)(C)C
InChI:   InChI=1/C12H25NO2/c1-9-4-11(6-12(2,3)5-9)15-8-10(14)7-13/h9-11,14H,4-8,13H2,1-3H3/p+1/t9-,10-,11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.345 g/mol  logS: -2.21441  SlogP: 0.8206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162252  Sterimol/B1: 2.19226  Sterimol/B2: 2.92089  Sterimol/B3: 4.67887
  Sterimol/B4: 7.21825  Sterimol/L: 13.0712 
 
 Surface and Volume Properties
  Accessible surface: 461.268  Positive charged surface: 388.074  Negative charged surface: 73.1941  Volume: 241.25
  Hydrophobic surface: 315.382  Hydrophilic surface: 145.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02005816
IFLAB-ZINC03865969