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IBS-ZINC05048168

 MMsINC code: MMs01917849
Type: Ionized
Formula: C13H22NO+
SMILES:   O(C)c1ccc(cc1)C(C(C)C)CC[NH3+]
InChI:   InChI=1/C13H21NO/c1-10(2)13(8-9-14)11-4-6-12(15-3)7-5-11/h4-7,10,13H,8-9,14H2,1-3H3/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.2338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.325 g/mol  logS: -2.88469  SlogP: 2.0668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152931  Sterimol/B1: 2.8289  Sterimol/B2: 3.51172  Sterimol/B3: 4.52238
  Sterimol/B4: 7.33233  Sterimol/L: 12.9794 
 
 Surface and Volume Properties
  Accessible surface: 462.244  Positive charged surface: 379.364  Negative charged surface: 82.8802  Volume: 239.75
  Hydrophobic surface: 340.905  Hydrophilic surface: 121.339
 
 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:


MMs01917848
IBS-ZINC05048168