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CHEMDIV-ZINC06769483

 MMsINC code: MMs01018532
Type: Neutral
Formula: C17H15NO4
SMILES:   O(CC)c1ccc(N2Cc3c(cc(cc3)C(O)=O)C2=O)cc1
InChI:   InChI=1/C17H15NO4/c1-2-22-14-7-5-13(6-8-14)18-10-12-4-3-11(17(20)21)9-15(12)16(18)19/h3-9H,2,10H2,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.31 g/mol  logS: -3.71827  SlogP: 3.2103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00597187  Sterimol/B1: 2.37677  Sterimol/B2: 2.37991  Sterimol/B3: 4.16511
  Sterimol/B4: 4.33678  Sterimol/L: 19.1621 
 
 Surface and Volume Properties
  Accessible surface: 536.375  Positive charged surface: 324.907  Negative charged surface: 211.468  Volume: 278.25
  Hydrophobic surface: 369.828  Hydrophilic surface: 166.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01018533
CHEMDIV-ZINC06769483