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PUBCHEM-ZINC02512600

 MMsINC code: MMs02891124
Type: Neutral
Formula: C19H19NO3
SMILES:   OC(=O)c1cc(NC(=O)C2(CCCC2)c2ccccc2)ccc1
InChI:   InChI=1/C19H19NO3/c21-17(22)14-7-6-10-16(13-14)20-18(23)19(11-4-5-12-19)15-8-2-1-3-9-15/h1-3,6-10,13H,4-5,11-12H2,(H,20,23)(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.365 g/mol  logS: -4.71768  SlogP: 3.8353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107819  Sterimol/B1: 2.53486  Sterimol/B2: 2.8544  Sterimol/B3: 4.04947
  Sterimol/B4: 8.4572  Sterimol/L: 14.5093 
 
 Surface and Volume Properties
  Accessible surface: 542.575  Positive charged surface: 320.407  Negative charged surface: 222.168  Volume: 301.75
  Hydrophobic surface: 426.595  Hydrophilic surface: 115.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02891125
PUBCHEM-ZINC02512600