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ALFAAESAR-ZINC00396082

 MMsINC code: MMs00020938
Type: Neutral
Formula: C9H13NO2
SMILES:   O(C(C)(C)C)C(=O)n1cccc1
InChI:   InChI=1/C9H13NO2/c1-9(2,3)12-8(11)10-6-4-5-7-10/h4-7H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.208 g/mol  logS: -1.16787  SlogP: 2.2713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112285  Sterimol/B1: 2.37597  Sterimol/B2: 2.8831  Sterimol/B3: 4.24667
  Sterimol/B4: 4.87326  Sterimol/L: 11.7237 
 
 Surface and Volume Properties
  Accessible surface: 378.141  Positive charged surface: 222.628  Negative charged surface: 155.513  Volume: 171.25
  Hydrophobic surface: 262.904  Hydrophilic surface: 115.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.