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ASINEX-ZINC04713964

 MMsINC code: MMs00363525
Type: Neutral
Formula: C19H21NO3
SMILES:   OC(=O)CC(Cc1ccc(cc1)C)C(=O)NCc1ccccc1
InChI:   InChI=1/C19H21NO3/c1-14-7-9-15(10-8-14)11-17(12-18(21)22)19(23)20-13-16-5-3-2-4-6-16/h2-10,17H,11-13H2,1H3,(H,20,23)(H,21,22)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.381 g/mol  logS: -3.46854  SlogP: 3.21119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762784  Sterimol/B1: 2.35194  Sterimol/B2: 3.43403  Sterimol/B3: 5.47827
  Sterimol/B4: 6.29857  Sterimol/L: 17.7613 
 
 Surface and Volume Properties
  Accessible surface: 584.319  Positive charged surface: 345.099  Negative charged surface: 239.22  Volume: 313
  Hydrophobic surface: 475.689  Hydrophilic surface: 108.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00363526
ASINEX-ZINC04713964