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CHEMDIV-ZINC03646758

 MMsINC code: MMs00913541
Type: Neutral
Formula: C19H21NO3
SMILES:   OC(=O)CC(C(C)c1ccccc1)C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C19H21NO3/c1-13-8-10-16(11-9-13)20-19(23)17(12-18(21)22)14(2)15-6-4-3-5-7-15/h3-11,14,17H,12H2,1-2H3,(H,20,23)(H,21,22)/t14-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.381 g/mol  logS: -4.03972  SlogP: 3.82812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815302  Sterimol/B1: 3.63143  Sterimol/B2: 3.95201  Sterimol/B3: 4.3513
  Sterimol/B4: 5.61134  Sterimol/L: 17.3616 
 
 Surface and Volume Properties
  Accessible surface: 564.57  Positive charged surface: 338.616  Negative charged surface: 225.953  Volume: 311.75
  Hydrophobic surface: 453.689  Hydrophilic surface: 110.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00913542
CHEMDIV-ZINC03646758