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PUBCHEM-ZINC01256962

 MMsINC code: MMs02791490
Type: Neutral
Formula: C16H15NO3
SMILES:   OC(=O)CCc1cc(ccc1)-c1cc(NC=O)ccc1
InChI:   InChI=1/C16H15NO3/c18-11-17-15-6-2-5-14(10-15)13-4-1-3-12(9-13)7-8-16(19)20/h1-6,9-11H,7-8H2,(H,17,18)(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.899 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: 0.0329994  Sterimol/B1: 2.54888  Sterimol/B2: 2.82707  Sterimol/B3: 3.22276
  Sterimol/B4: 7.48887  Sterimol/L: 16.758 
 
 Surface and Volume Properties
  Accessible surface: 511.62  Positive charged surface: 293.269  Negative charged surface: 207.97  Volume: 261.25
  Hydrophobic surface: 329.457  Hydrophilic surface: 182.163
 
 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


MMs02791491
PUBCHEM-ZINC01256962