MMsINC Database Search


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MMsINC code: MMs00735877

Type: Neutral
Formula: C₂₀H₁₄N₂O₄

SMILES:

OC(=O)c1ccc(cc1)/C(=C\c1c2c(n(c1)CC(O)=O)cccc2)/C#N

InChI:

InChI=1/C20H14N2O4/c21-10-15(13-5-7-14(8-6-13)20(25)26)9-16-11-22(12-19(23)24)18-4-2-1-3-17(16)18/h1-9,11H,12H2,(H,23,24)(H,25,26)/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3955 kcal/mol

Physical Properties
Molecular Weight: 346.342 g/mol	logS: -4.16827	SlogP: 3.75468	Reactive groups: 0

Topological Properties
Globularity: 0.159091	Sterimol/B1: 3.19352	Sterimol/B2: 4.72133	Sterimol/B3: 6.31376
Sterimol/B4: 6.90697	Sterimol/L: 14.0813

Surface and Volume Properties
Accessible surface: 569.9	Positive charged surface: 293.584	Negative charged surface: 270.857	Volume: 317.625
Hydrophobic surface: 308.724	Hydrophilic surface: 261.176

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

MMs00735878
CHEMBRIDGE-ZINC02886196