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IBS-ZINC00526440

 MMsINC code: MMs01746539
Type: Neutral
Formula: C19H19NO3
SMILES:   OC(=O)c1ccc(NC(=O)C2(CCCC2)c2ccccc2)cc1
InChI:   InChI=1/C19H19NO3/c21-17(22)14-8-10-16(11-9-14)20-18(23)19(12-4-5-13-19)15-6-2-1-3-7-15/h1-3,6-11H,4-5,12-13H2,(H,20,23)(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2715 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: 0.0810927  Sterimol/B1: 2.49669  Sterimol/B2: 3.08805  Sterimol/B3: 3.75497
  Sterimol/B4: 8.31834  Sterimol/L: 15.5818 
 
 Surface and Volume Properties
  Accessible surface: 544.599  Positive charged surface: 323.638  Negative charged surface: 220.961  Volume: 301
  Hydrophobic surface: 427.708  Hydrophilic surface: 116.891
 
 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


MMs01746540
IBS-ZINC00526440