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ACDBLOCKS-ZINC02582685

 MMsINC code: MMs00001097
Type: Neutral
Formula: C13H15NO2
SMILES:   OC(=O)Cc1c2c([nH]c1C)c(cc(c2)C)C
InChI:   InChI=1/C13H15NO2/c1-7-4-8(2)13-11(5-7)10(6-12(15)16)9(3)14-13/h4-5,14H,6H2,1-3H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.4539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.268 g/mol  logS: -2.65343  SlogP: 2.72023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073873  Sterimol/B1: 2.21865  Sterimol/B2: 2.51531  Sterimol/B3: 3.64313
  Sterimol/B4: 7.09332  Sterimol/L: 11.2463 
 
 Surface and Volume Properties
  Accessible surface: 442.056  Positive charged surface: 273.193  Negative charged surface: 164.924  Volume: 218.5
  Hydrophobic surface: 331.197  Hydrophilic surface: 110.859
 
 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


MMs00001098
ACDBLOCKS-ZINC02582685