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ALFAAESAR-ZINC03125901

 MMsINC code: MMs00024249
Type: Neutral
Formula: C7H9NO2
SMILES:   OC(=O)c1cc([nH]c1C)C
InChI:   InChI=1/C7H9NO2/c1-4-3-6(7(9)10)5(2)8-4/h3,8H,1-2H3,(H,9,10)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.7646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.154 g/mol  logS: -0.42428  SlogP: 1.32974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357077  Sterimol/B1: 2.51203  Sterimol/B2: 2.51281  Sterimol/B3: 3.96312
  Sterimol/B4: 4.63416  Sterimol/L: 9.76663 
 
 Surface and Volume Properties
  Accessible surface: 324.734  Positive charged surface: 200.524  Negative charged surface: 124.21  Volume: 136.875
  Hydrophobic surface: 199.402  Hydrophilic surface: 125.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00024250
ALFAAESAR-ZINC03125901