MMsINC Database Search


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MMsINC code: MMs01809508

Type: Neutral
Formula: C₁₅H₁₀N₂O₄

SMILES:

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

InChI:

InChI=1/C15H10N2O4/c16-8-11(14(17)18)7-12-5-6-13(21-12)9-1-3-10(4-2-9)15(19)20/h1-7H,(H2,17,18)(H,19,20)/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2009 kcal/mol

Physical Properties
Molecular Weight: 282.255 g/mol	logS: -4.64593	SlogP: 2.03708	Reactive groups: 1

Topological Properties
Globularity: 1.29645e-07	Sterimol/B1: 2.09733	Sterimol/B2: 2.09837	Sterimol/B3: 3.31849
Sterimol/B4: 5.90513	Sterimol/L: 16.4877

Surface and Volume Properties
Accessible surface: 491.854	Positive charged surface: 256.659	Negative charged surface: 235.195	Volume: 255.125
Hydrophobic surface: 242.949	Hydrophilic surface: 248.905

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01809509
IBS-ZINC02228681