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ASINEX-ZINC00544625

 MMsINC code: MMs00138860
Type: Neutral
Formula: C19H17NO4
SMILES:   O1c2cc(ccc2OC1)C(C(C#N)C(OCC)=O)c1ccccc1
InChI:   InChI=1/C19H17NO4/c1-2-22-19(21)15(11-20)18(13-6-4-3-5-7-13)14-8-9-16-17(10-14)24-12-23-16/h3-10,15,18H,2,12H2,1H3/t15-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.348 g/mol  logS: -3.8867  SlogP: 3.25008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171961  Sterimol/B1: 3.32233  Sterimol/B2: 3.83065  Sterimol/B3: 4.18556
  Sterimol/B4: 10.2612  Sterimol/L: 14.7645 
 
 Surface and Volume Properties
  Accessible surface: 571.35  Positive charged surface: 357.653  Negative charged surface: 213.698  Volume: 307.875
  Hydrophobic surface: 413.154  Hydrophilic surface: 158.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: no related molecules available.