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MMsINC code: MMs03480146

Type: Neutral
Formula: C₂₁H₁₂N₂O₃

SMILES:

o1c(ccc1\C=C(\C#N)/c1ccc(cc1)C#N)-c1cc(ccc1)C(O)=O

InChI:

InChI=1/C21H12N2O3/c22-12-14-4-6-15(7-5-14)18(13-23)11-19-8-9-20(26-19)16-2-1-3-17(10-16)21(24)25/h1-11H,(H,24,25)/b18-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9641 kcal/mol

Physical Properties
Molecular Weight: 340.338 g/mol	logS: -6.4862	SlogP: 4.58067	Reactive groups: 0

Topological Properties
Globularity: 0.0927394	Sterimol/B1: 3.3424	Sterimol/B2: 3.64876	Sterimol/B3: 3.94931
Sterimol/B4: 8.39906	Sterimol/L: 14.5654

Surface and Volume Properties
Accessible surface: 540.779	Positive charged surface: 281.807	Negative charged surface: 258.972	Volume: 320.375
Hydrophobic surface: 341.728	Hydrophilic surface: 199.051

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03480147
PUBCHEM-ZINC05996164