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ACDBLOCKS-ZINC03748658

 MMsINC code: MMs00001771
Type: Neutral
Formula: C12H13NO2
SMILES:   OC(=O)c1[nH]c2c(cc(cc2)C(C)C)c1
InChI:   InChI=1/C12H13NO2/c1-7(2)8-3-4-10-9(5-8)6-11(13-10)12(14)15/h3-7,13H,1-2H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.3297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.241 g/mol  logS: -3.30146  SlogP: 2.9895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637171  Sterimol/B1: 2.37437  Sterimol/B2: 3.6379  Sterimol/B3: 4.38964
  Sterimol/B4: 4.87486  Sterimol/L: 13.7877 
 
 Surface and Volume Properties
  Accessible surface: 424.512  Positive charged surface: 249.614  Negative charged surface: 168.895  Volume: 203.375
  Hydrophobic surface: 253.923  Hydrophilic surface: 170.589
 
 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


MMs00001772
ACDBLOCKS-ZINC03748658