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ASINEX-ZINC04851873

 MMsINC code: MMs00382262
Type: Neutral
Formula: C22H21NO3
SMILES:   OC(=O)C1C2CC(C=C2)C1C(=O)NC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H21NO3/c24-21(18-16-11-12-17(13-16)19(18)22(25)26)23-20(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-12,16-20H,13H2,(H,23,24)(H,25,26)/t16-,17+,18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.414 g/mol  logS: -3.63939  SlogP: 3.5106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1763  Sterimol/B1: 2.32153  Sterimol/B2: 3.56003  Sterimol/B3: 4.0743
  Sterimol/B4: 9.36544  Sterimol/L: 13.0994 
 
 Surface and Volume Properties
  Accessible surface: 573.544  Positive charged surface: 359.899  Negative charged surface: 213.645  Volume: 337.75
  Hydrophobic surface: 486.536  Hydrophilic surface: 87.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00382263
ASINEX-ZINC04851873