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ASINEX-ZINC04553619

 MMsINC code: MMs00351939
Type: Neutral
Formula: C12H13NO2
SMILES:   OC(=O)c1[nH]c2c(cc(cc2)C)c1CC
InChI:   InChI=1/C12H13NO2/c1-3-8-9-6-7(2)4-5-10(9)13-11(8)12(14)15/h4-6,13H,3H2,1-2H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.6412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.241 g/mol  logS: -2.94671  SlogP: 2.73689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488644  Sterimol/B1: 2.0644  Sterimol/B2: 2.48475  Sterimol/B3: 3.41152
  Sterimol/B4: 7.00214  Sterimol/L: 12.3605 
 
 Surface and Volume Properties
  Accessible surface: 410.623  Positive charged surface: 254.289  Negative charged surface: 152.051  Volume: 200.5
  Hydrophobic surface: 275.595  Hydrophilic surface: 135.028
 
 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


MMs00351940
ASINEX-ZINC04553619