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ASINEX-ZINC04202451

 MMsINC code: MMs00317584
Type: Ionized
Formula: C11H23N2O2+
SMILES:   O(C(C)(C)C)C(=O)N1CCCCC1C[NH3+]
InChI:   InChI=1/C11H22N2O2/c1-11(2,3)15-10(14)13-7-5-4-6-9(13)8-12/h9H,4-8,12H2,1-3H3/p+1/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.62302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.317 g/mol  logS: -1.13669  SlogP: 1.0179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140379  Sterimol/B1: 2.48645  Sterimol/B2: 4.45211  Sterimol/B3: 4.7233
  Sterimol/B4: 5.60751  Sterimol/L: 11.7149 
 
 Surface and Volume Properties
  Accessible surface: 452.687  Positive charged surface: 380.68  Negative charged surface: 72.0076  Volume: 231
  Hydrophobic surface: 336.247  Hydrophilic surface: 116.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00317583
ASINEX-ZINC04202451