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CHEMBLOCK-ZINC00060606

 MMsINC code: MMs00492110
Type: Neutral
Formula: C16H19NO3
SMILES:   OC(=O)C1CC=CCC1C(=O)Nc1cc(ccc1C)C
InChI:   InChI=1/C16H19NO3/c1-10-7-8-11(2)14(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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0376 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: 0.206615  Sterimol/B1: 1.99644  Sterimol/B2: 4.56269  Sterimol/B3: 4.74687
  Sterimol/B4: 7.68168  Sterimol/L: 11.9562 
 
 Surface and Volume Properties
  Accessible surface: 498.712  Positive charged surface: 324.413  Negative charged surface: 174.299  Volume: 268.75
  Hydrophobic surface: 386.945  Hydrophilic surface: 111.767
 
 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


MMs00492111
CHEMBLOCK-ZINC00060606