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ALFAAESAR-ZINC00035845

 MMsINC code: MMs00019246
Type: Neutral
Formula: C10H11NO2
SMILES:   O=C(C)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C10H11NO2/c1-7(12)9-3-5-10(6-4-9)11-8(2)13/h3-6H,1-2H3,(H,11,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.203 g/mol  logS: -1.9066  SlogP: 1.8476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020766  Sterimol/B1: 2.48578  Sterimol/B2: 2.51449  Sterimol/B3: 3.42931
  Sterimol/B4: 4.27549  Sterimol/L: 13.4004 
 
 Surface and Volume Properties
  Accessible surface: 381.882  Positive charged surface: 217.671  Negative charged surface: 164.211  Volume: 174.375
  Hydrophobic surface: 289.953  Hydrophilic surface: 91.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.