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CHEMDIV-ZINC00470162

 MMsINC code: MMs00853781
Type: Neutral
Formula: C22H21NO3
SMILES:   OC(=O)CCc1n(c(cc1)-c1ccc(cc1)C)-c1cc(ccc1)C(=O)C
InChI:   InChI=1/C22H21NO3/c1-15-6-8-17(9-7-15)21-12-10-19(11-13-22(25)26)23(21)20-5-3-4-18(14-20)16(2)24/h3-10,12,14H,11,13H2,1-2H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.414 g/mol  logS: -4.79305  SlogP: 4.67249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124969  Sterimol/B1: 3.97919  Sterimol/B2: 4.6723  Sterimol/B3: 5.1808
  Sterimol/B4: 7.25681  Sterimol/L: 16.1607 
 
 Surface and Volume Properties
  Accessible surface: 615.035  Positive charged surface: 353.434  Negative charged surface: 261.6  Volume: 345.5
  Hydrophobic surface: 469.498  Hydrophilic surface: 145.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00853782
CHEMDIV-ZINC00470162