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AURORAFEINCHEMIE-ZINC05307758

 MMsINC code: MMs00473663
Type: Ionized
Formula: C23H16NO4-
SMILES:   O=C1c2c(-c3c1cccc3)c(ccc2)C(=O)NC(Cc1ccccc1)C(=O)[O-]
InChI:   InChI=1/C23H17NO4/c25-21-16-10-5-4-9-15(16)20-17(21)11-6-12-18(20)22(26)24-19(23(27)28)13-14-7-2-1-3-8-14/h1-12,19H,13H2,(H,24,26)(H,27,28)/p-1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.384 g/mol  logS: -6.47036  SlogP: 1.98897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831903  Sterimol/B1: 2.65466  Sterimol/B2: 3.58649  Sterimol/B3: 3.71398
  Sterimol/B4: 9.3356  Sterimol/L: 13.4705 
 
 Surface and Volume Properties
  Accessible surface: 566.583  Positive charged surface: 281.215  Negative charged surface: 275.713  Volume: 347.5
  Hydrophobic surface: 414.583  Hydrophilic surface: 152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00473662
AURORAFEINCHEMIE-ZINC05307758