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PUBCHEM-ZINC02389756

 MMsINC code: MMs02886934
Type: Ionized
Formula: C12H27N2O2+
SMILES:   O(C(C)(C)C)C(=O)NCCCCCCC[NH3+]
InChI:   InChI=1/C12H26N2O2/c1-12(2,3)16-11(15)14-10-8-6-4-5-7-9-13/h4-10,13H2,1-3H3,(H,14,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-9.47611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.36 g/mol  logS: -1.81083  SlogP: 1.7035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294994  Sterimol/B1: 2.39231  Sterimol/B2: 2.80961  Sterimol/B3: 4.24431
  Sterimol/B4: 4.9043  Sterimol/L: 19.0147 
 
 Surface and Volume Properties
  Accessible surface: 563.134  Positive charged surface: 470.794  Negative charged surface: 92.3397  Volume: 259.5
  Hydrophobic surface: 381.789  Hydrophilic surface: 181.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02886933
PUBCHEM-ZINC02389756