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PUBCHEM-ZINC06468246

 MMsINC code: MMs03749891
Type: Ionized
Formula: C13H28NO2+
SMILES:   O(C(C)C)CC(O)C[NH+]1C(CCCC1C)C
InChI:   InChI=1/C13H27NO2/c1-10(2)16-9-13(15)8-14-11(3)6-5-7-12(14)4/h10-13,15H,5-9H2,1-4H3/p+1/t11-,12-,13+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.372 g/mol  logS: -1.46713  SlogP: 0.6181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101436  Sterimol/B1: 2.28637  Sterimol/B2: 3.25978  Sterimol/B3: 3.89151
  Sterimol/B4: 6.80906  Sterimol/L: 14.3576 
 
 Surface and Volume Properties
  Accessible surface: 498.391  Positive charged surface: 396.011  Negative charged surface: 102.38  Volume: 262.5
  Hydrophobic surface: 390.694  Hydrophilic surface: 107.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03749890
PUBCHEM-ZINC06468246