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ALFAAESAR-ZINC00099692

 MMsINC code: MMs00019592
Type: Neutral
Formula: C10H11NO3
SMILES:   OC(=O)C(NC(=O)c1ccccc1)C
InChI:   InChI=1/C10H11NO3/c1-7(10(13)14)11-9(12)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14)/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.7221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.202 g/mol  logS: -1.85406  SlogP: 0.8895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554974  Sterimol/B1: 2.29807  Sterimol/B2: 2.73335  Sterimol/B3: 3.60558
  Sterimol/B4: 4.89223  Sterimol/L: 12.9533 
 
 Surface and Volume Properties
  Accessible surface: 400.474  Positive charged surface: 223.975  Negative charged surface: 176.499  Volume: 182.25
  Hydrophobic surface: 252.753  Hydrophilic surface: 147.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00019593
ALFAAESAR-ZINC00099692