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ASINEX-ZINC04196333

 MMsINC code: MMs00317278
Type: Ionized
Formula: C18H14NO6-
SMILES:   O1C(C(CC1=O)C(=O)Nc1cc(C(=O)[O-])c(O)cc1)c1ccccc1
InChI:   InChI=1/C18H15NO6/c20-14-7-6-11(8-12(14)18(23)24)19-17(22)13-9-15(21)25-16(13)10-4-2-1-3-5-10/h1-8,13,16,20H,9H2,(H,19,22)(H,23,24)/p-1/t13-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.3384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.311 g/mol  logS: -3.41818  SlogP: 1.0941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873063  Sterimol/B1: 3.10633  Sterimol/B2: 3.99756  Sterimol/B3: 4.15776
  Sterimol/B4: 6.76379  Sterimol/L: 16.9313 
 
 Surface and Volume Properties
  Accessible surface: 553.6  Positive charged surface: 259.973  Negative charged surface: 293.627  Volume: 298.375
  Hydrophobic surface: 342.705  Hydrophilic surface: 210.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00317277
ASINEX-ZINC04196333