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CHEMDIV-ZINC00211894

 MMsINC code: MMs00840741
Type: Neutral
Formula: C19H17NO4
SMILES:   O(C)c1cc(N2C(c3c(c(ccc3)C(O)=O)C2=O)CC=C)ccc1
InChI:   InChI=1/C19H17NO4/c1-3-6-16-14-9-5-10-15(19(22)23)17(14)18(21)20(16)12-7-4-8-13(11-12)24-2/h3-5,7-11,16H,1,6H2,2H3,(H,22,23)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.348 g/mol  logS: -4.08266  SlogP: 3.7665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409709  Sterimol/B1: 3.25721  Sterimol/B2: 3.37775  Sterimol/B3: 5.23435
  Sterimol/B4: 7.0064  Sterimol/L: 15.1293 
 
 Surface and Volume Properties
  Accessible surface: 547.96  Positive charged surface: 350.125  Negative charged surface: 197.835  Volume: 304.125
  Hydrophobic surface: 391.049  Hydrophilic surface: 156.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00840742
CHEMDIV-ZINC00211894