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PUBCHEM-ZINC00340441

 MMsINC code: MMs02659052
Type: Neutral
Formula: C16H19NO3
SMILES:   OC(=O)C1CC=CCC1C(=O)Nc1ccc(cc1C)C
InChI:   InChI=1/C16H19NO3/c1-10-7-8-14(11(2)9-10)17-15(18)12-5-3-4-6-13(12)16(19)20/h3-4,7-9,12-13H,5-6H2,1-2H3,(H,17,18)(H,19,20)/t12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.332 g/mol  logS: -2.14866  SlogP: 2.90894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156762  Sterimol/B1: 3.0327  Sterimol/B2: 4.24985  Sterimol/B3: 4.60185
  Sterimol/B4: 5.97326  Sterimol/L: 13.154 
 
 Surface and Volume Properties
  Accessible surface: 500.698  Positive charged surface: 323.207  Negative charged surface: 177.491  Volume: 268.25
  Hydrophobic surface: 389.403  Hydrophilic surface: 111.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02659053
PUBCHEM-ZINC00340441