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CHEMDIV-ZINC00181833

 MMsINC code: MMs00836324
Type: Neutral
Formula: C18H15NO4
SMILES:   O(C)c1cc(OC)ccc1-c1nc2c(cccc2)c(c1)C(O)=O
InChI:   InChI=1/C18H15NO4/c1-22-11-7-8-13(17(9-11)23-2)16-10-14(18(20)21)12-5-3-4-6-15(12)19-16/h3-10H,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.321 g/mol  logS: -4.43876  SlogP: 3.6172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00635653  Sterimol/B1: 2.37803  Sterimol/B2: 2.39218  Sterimol/B3: 5.03805
  Sterimol/B4: 6.9349  Sterimol/L: 16.2579 
 
 Surface and Volume Properties
  Accessible surface: 538.298  Positive charged surface: 351.422  Negative charged surface: 175.224  Volume: 288.75
  Hydrophobic surface: 418.936  Hydrophilic surface: 119.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00836325
CHEMDIV-ZINC00181833