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MMsINC code: MMs03406602

Type: Neutral
Formula: C₂₀H₁₆N₂O₄

SMILES:

Oc1c2nc(ccc2ccc1C(O)=O)\C=C\c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C20H16N2O4/c1-12(23)21-15-7-2-13(3-8-15)4-9-16-10-5-14-6-11-17(20(25)26)19(24)18(14)22-16/h2-11,24H,1H3,(H,21,23)(H,25,26)/b9-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.276 kcal/mol

Physical Properties
Molecular Weight: 348.358 g/mol	logS: -4.19052	SlogP: 3.7674	Reactive groups: 0

Topological Properties
Globularity: 0.00423315	Sterimol/B1: 2.54702	Sterimol/B2: 2.56387	Sterimol/B3: 4.85531
Sterimol/B4: 5.11798	Sterimol/L: 20.182

Surface and Volume Properties
Accessible surface: 609.677	Positive charged surface: 346.431	Negative charged surface: 257.695	Volume: 322.375
Hydrophobic surface: 408.337	Hydrophilic surface: 201.34

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03406603
PUBCHEM-ZINC05833190