MMsINC Database Search


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MMsINC code: MMs02704924

Type: Neutral
Formula: C₁₅H₁₄N₂O₄

SMILES:

O1CCN(CC1)C(=O)\C(=C/c1ccc(cc1)C(O)=O)\C#N

InChI:

InChI=1/C15H14N2O4/c16-10-13(14(18)17-5-7-21-8-6-17)9-11-1-3-12(4-2-11)15(19)20/h1-4,9H,5-8H2,(H,19,20)/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8138 kcal/mol

Physical Properties
Molecular Weight: 286.287 g/mol	logS: -2.57868	SlogP: 1.15058	Reactive groups: 0

Topological Properties
Globularity: 0.205019	Sterimol/B1: 3.07526	Sterimol/B2: 3.9197	Sterimol/B3: 5.18459
Sterimol/B4: 6.58859	Sterimol/L: 12.3506

Surface and Volume Properties
Accessible surface: 495.382	Positive charged surface: 310.424	Negative charged surface: 184.958	Volume: 261.875
Hydrophobic surface: 288.551	Hydrophilic surface: 206.831

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02704925
PUBCHEM-ZINC00565893