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ASINEX-ZINC00286554

 MMsINC code: MMs00109071
Type: Neutral
Formula: C19H19NO3
SMILES:   O1CCOc2c1cc(cc2)C(=O)CCN1Cc2c(C1)cccc2
InChI:   InChI=1/C19H19NO3/c21-17(14-5-6-18-19(11-14)23-10-9-22-18)7-8-20-12-15-3-1-2-4-16(15)13-20/h1-6,11H,7-10,12-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.365 g/mol  logS: -3.6095  SlogP: 3.5792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066789  Sterimol/B1: 3.00639  Sterimol/B2: 3.0475  Sterimol/B3: 4.4969
  Sterimol/B4: 5.35864  Sterimol/L: 18.1434 
 
 Surface and Volume Properties
  Accessible surface: 566.877  Positive charged surface: 391.716  Negative charged surface: 175.161  Volume: 302.125
  Hydrophobic surface: 493.364  Hydrophilic surface: 73.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00109072
ASINEX-ZINC00286554