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PUBCHEM-ZINC06442702

 MMsINC code: MMs03732714
Type: Ionized
Formula: C8H16NO2+
SMILES:   O(C(=O)C([NH+]1CC1(C)C)C)C
InChI:   InChI=1/C8H15NO2/c1-6(7(10)11-4)9-5-8(9,2)3/h6H,5H2,1-4H3/p+1/t6-,9+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.8755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.221 g/mol  logS: -1.00268  SlogP: -0.775  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.199958  Sterimol/B1: 2.23466  Sterimol/B2: 3.28958  Sterimol/B3: 3.65863
  Sterimol/B4: 5.9235  Sterimol/L: 10.9801 
 
 Surface and Volume Properties
  Accessible surface: 378.761  Positive charged surface: 298.078  Negative charged surface: 80.6828  Volume: 173
  Hydrophobic surface: 323.165  Hydrophilic surface: 55.596
 
 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:


MMs03732713
PUBCHEM-ZINC06442702