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ASINEX-ZINC04384264

 MMsINC code: MMs00328868
Type: Neutral
Formula: C12H13NO2
SMILES:   OC(=O)c1[nH]c2c(c1C)c(ccc2C)C
InChI:   InChI=1/C12H13NO2/c1-6-4-5-7(2)10-9(6)8(3)11(13-10)12(14)15/h4-5,13H,1-3H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.1268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.241 g/mol  logS: -2.59196  SlogP: 2.79136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304806  Sterimol/B1: 2.11963  Sterimol/B2: 2.50649  Sterimol/B3: 2.5157
  Sterimol/B4: 7.62317  Sterimol/L: 11.1059 
 
 Surface and Volume Properties
  Accessible surface: 405.791  Positive charged surface: 233.117  Negative charged surface: 166.892  Volume: 202.75
  Hydrophobic surface: 291.93  Hydrophilic surface: 113.861
 
 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


MMs00328869
ASINEX-ZINC04384264