MMsINC Database Search


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MMsINC code: MMs01780895

Type: Ionized
Formula: C₁₄H₁₀NO₄-

SMILES:

o1cccc1C(=O)N\C(=C/c1ccccc1)\C(=O)[O-]

InChI:

InChI=1/C14H11NO4/c16-13(12-7-4-8-19-12)15-11(14(17)18)9-10-5-2-1-3-6-10/h1-9H,(H,15,16)(H,17,18)/p-1/b11-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2893 kcal/mol

Physical Properties
Molecular Weight: 256.237 g/mol	logS: -3.87814	SlogP: 0.8004	Reactive groups: 0

Topological Properties
Globularity: 0.110655	Sterimol/B1: 2.77004	Sterimol/B2: 3.52546	Sterimol/B3: 3.57511
Sterimol/B4: 7.93953	Sterimol/L: 12.0588

Surface and Volume Properties
Accessible surface: 479.048	Positive charged surface: 221.798	Negative charged surface: 257.25	Volume: 232.625
Hydrophobic surface: 356.089	Hydrophilic surface: 122.959

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs01780894
IBS-ZINC02028199