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ACDBLOCKS-ZINC03748695

 MMsINC code: MMs00001781
Type: Neutral
Formula: C12H13NO2
SMILES:   OC(=O)c1[nH]c2c(c1)c(cc(C)c2C)C
InChI:   InChI=1/C12H13NO2/c1-6-4-7(2)9-5-10(12(14)15)13-11(9)8(6)3/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)=30.5366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.241 g/mol  logS: -2.90541  SlogP: 2.79136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249451  Sterimol/B1: 2.51234  Sterimol/B2: 2.51971  Sterimol/B3: 3.77433
  Sterimol/B4: 5.91427  Sterimol/L: 12.3356 
 
 Surface and Volume Properties
  Accessible surface: 413.661  Positive charged surface: 234.62  Negative charged surface: 174.279  Volume: 202.75
  Hydrophobic surface: 289.481  Hydrophilic surface: 124.18
 
 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


MMs00001782
ACDBLOCKS-ZINC03748695