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ALFAAESAR-ZINC01677586

MMsINC code: MMs00021739

Type: Neutral
Formula: C9H11NO2
SMILES:   OC(=O)c1ccccc1N(C)C
InChI:   InChI=1/C9H11NO2/c1-10(2)8-6-4-3-5-7(8)9(11)12/h3-6H,1-2H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=92.5023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.192 g/mol  logS: -1.28169  SlogP: 1.4508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191812  Sterimol/B1: 2.38177  Sterimol/B2: 4.76659  Sterimol/B3: 4.79176
  Sterimol/B4: 4.96987  Sterimol/L: 9.23898 
 
 Surface and Volume Properties
  Accessible surface: 358.316  Positive charged surface: 256.989  Negative charged surface: 101.327  Volume: 163.375
  Hydrophobic surface: 273.114  Hydrophilic surface: 85.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules


MMs00021740
ALFAAESAR-ZINC01677586