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MMsINC code: MMs01823753

Type: Neutral
Formula: C₂₅H₁₆N₂O₄

SMILES:

o1c(ccc1\C=C(/C(=O)Nc1cc2c(cc1)cccc2)\C#N)-c1ccccc1C(O)=O

InChI:

InChI=1/C25H16N2O4/c26-15-18(24(28)27-19-10-9-16-5-1-2-6-17(16)13-19)14-20-11-12-23(31-20)21-7-3-4-8-22(21)25(29)30/h1-14H,(H,27,28)(H,29,30)/b18-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.492 kcal/mol

Physical Properties
Molecular Weight: 408.413 g/mol	logS: -8.24168	SlogP: 5.34368	Reactive groups: 0

Topological Properties
Globularity: 0.0391925	Sterimol/B1: 3.33916	Sterimol/B2: 3.6109	Sterimol/B3: 4.91916
Sterimol/B4: 6.0879	Sterimol/L: 20.7125

Surface and Volume Properties
Accessible surface: 672.53	Positive charged surface: 353.03	Negative charged surface: 308.017	Volume: 380.125
Hydrophobic surface: 523.057	Hydrophilic surface: 149.473

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01823754
IBS-ZINC02285327