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OAKWOOD-ZINC04202302

 MMsINC code: MMs02548079
Type: Ionized
Formula: C12H25N2O2+
SMILES:   O(C(C)(C)C)C(=O)N1CCCCC1CC[NH3+]
InChI:   InChI=1/C12H24N2O2/c1-12(2,3)16-11(15)14-9-5-4-6-10(14)7-8-13/h10H,4-9,13H2,1-3H3/p+1/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.63677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.344 g/mol  logS: -1.33846  SlogP: 1.408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113008  Sterimol/B1: 2.5879  Sterimol/B2: 2.77972  Sterimol/B3: 4.42613
  Sterimol/B4: 7.37436  Sterimol/L: 13.0684 
 
 Surface and Volume Properties
  Accessible surface: 489.22  Positive charged surface: 414.189  Negative charged surface: 75.031  Volume: 251
  Hydrophobic surface: 348.559  Hydrophilic surface: 140.661
 
 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:


MMs02548078
OAKWOOD-ZINC04202302