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PUBCHEM-ZINC03756454

 MMsINC code: MMs03071152
Type: Neutral
Formula: C16H19NO2
SMILES:   OC(=O)c1cc(nc2c1cc(cc2C)C)C(C)(C)C
InChI:   InChI=1/C16H19NO2/c1-9-6-10(2)14-11(7-9)12(15(18)19)8-13(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)=71.4748 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: 0.0680071  Sterimol/B1: 3.5046  Sterimol/B2: 3.60334  Sterimol/B3: 5.40481
  Sterimol/B4: 6.19524  Sterimol/L: 13.1486 
 
 Surface and Volume Properties
  Accessible surface: 491.928  Positive charged surface: 309.771  Negative charged surface: 176.847  Volume: 264.25
  Hydrophobic surface: 346.137  Hydrophilic surface: 145.791
 
 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


MMs03071153
PUBCHEM-ZINC03756454