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PUBCHEM-ZINC02389758

 MMsINC code: MMs02886936
Type: Ionized
Formula: C13H29N2O2+
SMILES:   O(C(C)(C)C)C(=O)NCCCCCCCC[NH3+]
InChI:   InChI=1/C13H28N2O2/c1-13(2,3)17-12(16)15-11-9-7-5-4-6-8-10-14/h4-11,14H2,1-3H3,(H,15,16)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-9.41294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.387 g/mol  logS: -2.32605  SlogP: 2.0936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024998  Sterimol/B1: 2.39163  Sterimol/B2: 2.79558  Sterimol/B3: 4.24163
  Sterimol/B4: 4.90515  Sterimol/L: 20.2884 
 
 Surface and Volume Properties
  Accessible surface: 592.274  Positive charged surface: 495.704  Negative charged surface: 96.5706  Volume: 277.375
  Hydrophobic surface: 411.816  Hydrophilic surface: 180.458
 
 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:


MMs02886935
PUBCHEM-ZINC02389758