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AURORAFEINCHEMIE-ZINC01759084

 MMsINC code: MMs00448957
Type: Ionized
Formula: C10H16NO+
SMILES:   OC(C([NH3+])(C)C)c1ccccc1
InChI:   InChI=1/C10H15NO/c1-10(2,11)9(12)8-6-4-3-5-7-8/h3-7,9,12H,11H2,1-2H3/p+1/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.244 g/mol  logS: -1.47729  SlogP: 0.836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205063  Sterimol/B1: 2.2226  Sterimol/B2: 2.43166  Sterimol/B3: 4.68513
  Sterimol/B4: 4.91234  Sterimol/L: 11.3523 
 
 Surface and Volume Properties
  Accessible surface: 374.577  Positive charged surface: 260.104  Negative charged surface: 114.474  Volume: 186
  Hydrophobic surface: 264.127  Hydrophilic surface: 110.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00448956
AURORAFEINCHEMIE-ZINC01759084