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CHEMDIV-ZINC00522880

 MMsINC code: MMs00854451
Type: Neutral
Formula: C16H15NO3
SMILES:   OC(=O)c1ccc(N(Cc2ccccc2)C(=O)C)cc1
InChI:   InChI=1/C16H15NO3/c1-12(18)17(11-13-5-3-2-4-6-13)15-9-7-14(8-10-15)16(19)20/h2-10H,11H2,1H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.3 g/mol  logS: -3.22564  SlogP: 3.2043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128437  Sterimol/B1: 2.5331  Sterimol/B2: 3.2089  Sterimol/B3: 4.01652
  Sterimol/B4: 8.18631  Sterimol/L: 14.2084 
 
 Surface and Volume Properties
  Accessible surface: 489.384  Positive charged surface: 276.311  Negative charged surface: 213.072  Volume: 263
  Hydrophobic surface: 351.138  Hydrophilic surface: 138.246
 
 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


MMs00854452
CHEMDIV-ZINC00522880