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SPECS-ZINC04459525

 MMsINC code: MMs03938743
Type: Ionized
Formula: C20H16N3O5-
SMILES:   O=C\1N(c2ccc(cc2)C)C(=O)NC(=O)/C/1=C\Nc1cc(ccc1C)C(=O)[O-]
InChI:   InChI=1/C20H17N3O5/c1-11-3-7-14(8-4-11)23-18(25)15(17(24)22-20(23)28)10-21-16-9-13(19(26)27)6-5-12(16)2/h3-10,21H,1-2H3,(H,26,27)(H,22,24,28)/p-1/b15-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.364 g/mol  logS: -4.98286  SlogP: 1.24574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172659  Sterimol/B1: 2.5365  Sterimol/B2: 3.04816  Sterimol/B3: 3.23413
  Sterimol/B4: 7.97084  Sterimol/L: 18.7491 
 
 Surface and Volume Properties
  Accessible surface: 623.661  Positive charged surface: 316.507  Negative charged surface: 307.153  Volume: 339.5
  Hydrophobic surface: 402.262  Hydrophilic surface: 221.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03938742
SPECS-ZINC04459525