MMsINC Database Search


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MMsINC code: MMs02124633

Type: Ionized
Formula: C₁₃H₁₁N₂O₄-

SMILES:

O(C)c1ccc(cc1)\C=C(\C(=O)NCC(=O)[O-])/C#N

InChI:

InChI=1/C13H12N2O4/c1-19-11-4-2-9(3-5-11)6-10(7-14)13(18)15-8-12(16)17/h2-6H,8H2,1H3,(H,15,18)(H,16,17)/p-1/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3827 kcal/mol

Physical Properties
Molecular Weight: 259.241 g/mol	logS: -2.73046	SlogP: -0.531716	Reactive groups: 0

Topological Properties
Globularity: 0.0306666	Sterimol/B1: 2.75067	Sterimol/B2: 2.91626	Sterimol/B3: 3.44301
Sterimol/B4: 5.00218	Sterimol/L: 17.5502

Surface and Volume Properties
Accessible surface: 493.837	Positive charged surface: 280.995	Negative charged surface: 212.842	Volume: 237.875
Hydrophobic surface: 287.043	Hydrophilic surface: 206.794

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs02124632
KEYORGANICS-ZINC04110142