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APOLLO-ZINC00153953

 MMsINC code: MMs00044174
Type: Ionized
Formula: C12H25N2O2+
SMILES:   O(C(C)(C)C)C(=O)NC1CCC(CC1)C[NH3+]
InChI:   InChI=1/C12H24N2O2/c1-12(2,3)16-11(15)14-10-6-4-9(8-13)5-7-10/h9-10H,4-8,13H2,1-3H3,(H,14,15)/p+1/t9-,10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.716726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.344 g/mol  logS: -1.52078  SlogP: 1.3118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608159  Sterimol/B1: 1.969  Sterimol/B2: 3.52051  Sterimol/B3: 3.6882
  Sterimol/B4: 5.74102  Sterimol/L: 15.7099 
 
 Surface and Volume Properties
  Accessible surface: 499.687  Positive charged surface: 415.121  Negative charged surface: 84.5661  Volume: 249.375
  Hydrophobic surface: 335.978  Hydrophilic surface: 163.709
 
 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:


MMs00044173
APOLLO-ZINC00153953