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PUBCHEM-ZINC02574821

 MMsINC code: MMs02903455
Type: Neutral
Formula: C17H15NO4
SMILES:   O(c1ccc(NC(=O)C2CC2C(O)=O)cc1)c1ccccc1
InChI:   InChI=1/C17H15NO4/c19-16(14-10-15(14)17(20)21)18-11-6-8-13(9-7-11)22-12-4-2-1-3-5-12/h1-9,14-15H,10H2,(H,18,19)(H,20,21)/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.31 g/mol  logS: -3.22909  SlogP: 3.1381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046029  Sterimol/B1: 2.30751  Sterimol/B2: 2.94961  Sterimol/B3: 4.09483
  Sterimol/B4: 6.23137  Sterimol/L: 18.1619 
 
 Surface and Volume Properties
  Accessible surface: 552.05  Positive charged surface: 311.14  Negative charged surface: 240.91  Volume: 278.875
  Hydrophobic surface: 394.038  Hydrophilic surface: 158.012
 
 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


MMs02903456
PUBCHEM-ZINC02574821