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ALFAAESAR-ZINC00245044

 MMsINC code: MMs00020718
Type: Neutral
Formula: C11H11NO2
SMILES:   OC(=O)Cc1c2c([nH]c1C)cccc2
InChI:   InChI=1/C11H11NO2/c1-7-9(6-11(13)14)8-4-2-3-5-10(8)12-7/h2-5,12H,6H2,1H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.8383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.214 g/mol  logS: -2.01904  SlogP: 2.10339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819648  Sterimol/B1: 2.31434  Sterimol/B2: 2.68608  Sterimol/B3: 3.51487
  Sterimol/B4: 6.28061  Sterimol/L: 11.2008 
 
 Surface and Volume Properties
  Accessible surface: 386.69  Positive charged surface: 227.564  Negative charged surface: 155.265  Volume: 184.5
  Hydrophobic surface: 271.978  Hydrophilic surface: 114.712
 
 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


MMs00020719
ALFAAESAR-ZINC00245044