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PUBCHEM-ZINC01257592

 MMsINC code: MMs02791758
Type: Neutral
Formula: C16H15NO3
SMILES:   OC(=O)CCc1ccc(cc1)-c1cc(NC=O)ccc1
InChI:   InChI=1/C16H15NO3/c18-11-17-15-3-1-2-14(10-15)13-7-4-12(5-8-13)6-9-16(19)20/h1-5,7-8,10-11H,6,9H2,(H,17,18)(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.3 g/mol  logS: -3.82242  SlogP: 2.93907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302052  Sterimol/B1: 2.46524  Sterimol/B2: 3.03584  Sterimol/B3: 3.17493
  Sterimol/B4: 5.92118  Sterimol/L: 17.0823 
 
 Surface and Volume Properties
  Accessible surface: 508.611  Positive charged surface: 292.402  Negative charged surface: 205.138  Volume: 262
  Hydrophobic surface: 327.127  Hydrophilic surface: 181.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02791759
PUBCHEM-ZINC01257592