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PUBCHEM-ZINC00673475

 MMsINC code: MMs02725009
Type: Ionized
Formula: C25H19N2O4-
SMILES:   O(C)c1ccc(cc1)-c1nc2c(cccc2)c(C(=O)Nc2ccc(cc2)C(=O)[O-])c1C
InChI:   InChI=1/C25H20N2O4/c1-15-22(24(28)26-18-11-7-17(8-12-18)25(29)30)20-5-3-4-6-21(20)27-23(15)16-9-13-19(31-2)14-10-16/h3-14H,1-2H3,(H,26,28)(H,29,30)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.437 g/mol  logS: -6.77929  SlogP: 3.83462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553924  Sterimol/B1: 2.8723  Sterimol/B2: 3.73075  Sterimol/B3: 4.49831
  Sterimol/B4: 8.88575  Sterimol/L: 19.8994 
 
 Surface and Volume Properties
  Accessible surface: 694.656  Positive charged surface: 378.779  Negative charged surface: 309.912  Volume: 389.625
  Hydrophobic surface: 548.504  Hydrophilic surface: 146.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs02725008
PUBCHEM-ZINC00673475