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PUBCHEM-ZINC03756498

 MMsINC code: MMs03071186
Type: Neutral
Formula: C16H19NO2
SMILES:   OC(=O)c1c2c(nc(c1)C(C)(C)C)c(ccc2C)C
InChI:   InChI=1/C16H19NO2/c1-9-6-7-10(2)14-13(9)11(15(18)19)8-12(17-14)16(3,4)5/h6-8H,1-5H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.333 g/mol  logS: -3.49591  SlogP: 3.84734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897641  Sterimol/B1: 3.40004  Sterimol/B2: 3.7339  Sterimol/B3: 3.97103
  Sterimol/B4: 7.06551  Sterimol/L: 12.1044 
 
 Surface and Volume Properties
  Accessible surface: 477.538  Positive charged surface: 292.323  Negative charged surface: 180.21  Volume: 261.875
  Hydrophobic surface: 340.592  Hydrophilic surface: 136.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03071187
PUBCHEM-ZINC03756498