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PUBCHEM-ZINC00557652

 MMsINC code: MMs02702385
Type: Neutral
Formula: C19H17NO4
SMILES:   O1c2c(cc(NC(=O)c3cc(OC(C)C)ccc3)cc2)C=CC1=O
InChI:   InChI=1/C19H17NO4/c1-12(2)23-16-5-3-4-14(11-16)19(22)20-15-7-8-17-13(10-15)6-9-18(21)24-17/h3-12H,1-2H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.348 g/mol  logS: -5.44579  SlogP: 3.6583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024777  Sterimol/B1: 2.50322  Sterimol/B2: 2.97606  Sterimol/B3: 4.33835
  Sterimol/B4: 6.29503  Sterimol/L: 19.1441 
 
 Surface and Volume Properties
  Accessible surface: 588.067  Positive charged surface: 334.039  Negative charged surface: 254.028  Volume: 305.875
  Hydrophobic surface: 433.958  Hydrophilic surface: 154.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.