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AURORAFEINCHEMIE-ZINC02019098

 MMsINC code: MMs00449287
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2857 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: 0.213945  Sterimol/B1: 2.30114  Sterimol/B2: 2.39495  Sterimol/B3: 4.69567
  Sterimol/B4: 4.97633  Sterimol/L: 11.3166 
 
 Surface and Volume Properties
  Accessible surface: 370.939  Positive charged surface: 258.57  Negative charged surface: 112.37  Volume: 184.875
  Hydrophobic surface: 258.728  Hydrophilic surface: 112.211
 
 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:


MMs00449286
AURORAFEINCHEMIE-ZINC02019098